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Strained spiro-heterocycles (SSH) have gained significant attention within the medicinal chemistry community as promising (sp3)-rich bioisosteres for their aromatic and non-spirocyclic counterparts. We herein report access to an unprecedented spiro-heterocycle - 1,5-dioxaspiro[2.3]hexane. Our synthetic approach leverages a lithium-amide induced single-electron transfer to benzophenones generating an N-centered radical and a ketyl radical anion - reminiscent of a frustrated radical pair. This pair works synergistically to selectively abstract the β-hydrogen from 3-iodooxetane, initiating an exergonic radical-radical coupling reaction. This process enables the formation of the desired bond between the oxetane core and benzophenone derivatives, ultimately yielding the novel 1,5-dioxaspiro[2.3]hexane core. The stability and synthetic utility of the novel 1,5-dioxaspiro[2.3]hexane motif are showcased. An in-depth mechanistic investigation is presented, including cyclic voltammetry studies, as well as computational calculations and experiments to support the mechanism of this new single electron synthetic tactic., (© 2025 Wiley‐VCH GmbH.)

Introduction: A considerable number of individuals born in the Nordic countries to immigrant parents are now entering youth and young adulthood, but we have limited knowledge about their health. This scoping review aimed to map and summarize existing knowledge on the health of this group., Methods: This research followed guidelines from the Joanna Briggs Institute. The literature search was performed in the databases Ovid Medline, Embase, APA PsycInfo, CINAHL, Scopus, SveMed+, Cochrane Central Register of Controlled Trials Issue, and Epistemonikos. Two researchers screened titles and abstracts of all records, and then full-texts of potentially relevant studies. Any disagreements were solved by discussion. Reference lists of the included studies were screened for additional relevant articles. Included articles should report on health outcomes among persons aged 16-30 years, born in a Nordic country to immigrant parents. Evidence was extracted and summarized., Results: The initial search resulted in 2452 unique records. A total of 11 articles were included in the final scoping review. Most of the studies were on mental health and concluded that descendants of immigrants had higher levels of self-reported mental health problems than native-background youths and young adults. They were, however, less likely to use mental health services., Conclusion: Available studies suggest that young adults born in the Nordics to immigrant parents have a greater burden of mental health problems but use mental health services less, than natives. Further studies on the reasons for this are warranted to elucidate possible action points., Competing Interests: Declarations. Ethics approval and consent to participate: This review does not require ethics approval from institutional review board. The data used in this study does not involve any human or animal participants and unpublished secondary data is excluded. Consent for publication: Not applicable. Competing interests: The authors declare no competing interests., (© 2025. The Author(s).)

Background: Premature menopause (PM) is defined as the end of ovulation before the age of 40 years, a condition commonly referred to as primary ovarian insufficiency. It has been shown there is an association between early menopause and a high risk of cardiovascular disease., Aim: This study aimed to evaluate the effect of genetic polymorphisms related to premature menopause on cardio-metabolic disorders Objective: We aimed to investigate the single nucleotide polymorphisms associated with PM and the risk of cardio-metabolic disorders in the MASHAD cohort study., Methods: In this cross-sectional study, a total of 117 women with PM were recruited and compared with 183 healthy women. All participants were assessed for anthropometric indices and genotyped for eight selected polymorphisms within seven different genes., Results: A significant difference was observed in physical activity level (PAL) between the groups. Individuals with rs4806660 CC genotype had a 3.63-fold increased risk of metabolic syndrome. Moreover, individuals with a TT genotype of the rs2303369 polymorphism had a 3.11-- fold increased risk of obesity., Conclusion: Our findings showed that genetic variations are risk factors related to cardio- metabolic disorders in women with premature menopause., (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.)

Purpose: To describe social media online grief supports, accessing behaviors, psychosocial variables, and feelings of support among individuals grieving the loss of a child aged <18 years., Method: This online survey study recruited 26 adults grieving the loss of a child using social media. Dependent variables included feelings of support and frequency of access. Independent variables included sleep disturbance, cognitive function, depression, anxiety, and self-efficacy to manage emotions (SEMA). Data were collected from May to September 2018., Results: Participants' T scores were higher in level of sleep disturbance (mean = 59.4, SD = 6.1), depression (mean = 62.1, SD = 6.1), and anxiety (mean = 62.8, SD = 7.9), and lower in cognitive function (mean = 37.4, SD = 7.3) and SEMA (mean = 39.3, SD = 5.7). SEMA showed a positive correlation with feeling emotionally supported ( p = 0.034). Participants who were accessing online grief supports more frequently reported higher levels of emotional support ( F = 9.31, p = 0.006)., Conclusion: Current findings will help guide the design of online grief support interventions for individuals grieving the loss of a child. [ Journal of Psychosocial Nursing and Mental Health Services, 62 (8), 47-55.].

Background: In developing countries, institutional delivery is a key proven intervention that reduces maternal mortality and can reduce maternal deaths by approximately 16%-33%. In Somalia, only 32% of births are delivered in a health facility with the assistance of a skilled healthcare provider. We aimed to investigate the factors hindering women from giving birth at healthcare facilities in major towns in Somalia, where most of the health facilities in the country are concentrated., Methods: A community-based health survey was carried out in 11 major towns in Somalia between October and December 2021. A structured and pretested questionnaire was used to collect data from 430 women who gave birth in the last five years. Women were recruited through convenient sampling. Descriptive statistics were used to summarize the data, and binary and multivariable logistic regression analysis was performed. Adjusted odds ratios (AOR) with 95% CI were estimated to assess the associations., Results: The overall prevalence of institutional delivery was 57%. Approximately 38% of women living in Mogadishu and 53% living in another ten towns give birth at home. Women who had poor knowledge of the importance of health facility delivery had nearly four times higher odds of delivering at home (AOR 3.64 CI: 1.49-8.93). Similarly, those who did not receive antenatal care (AOR 2.5, CI: 1.02-6.39) and those who did not receive a consultation on the place of delivery (AOR 2.15, CI: 1.17-3.94) were more likely to give birth at home. The reasons for home delivery included financial reasons, the long distance to the health facility, and the fact that it was easier to give birth at home., Conclusion: The study found that home delivery is high in major towns in Somalia and is associated with a lack of understanding of the importance of health facility delivery, not using ANC, and not receiving consultancy about where to give birth. Primary health care should strengthen information, education, and communication activities. Since the health care system in Somalia is overwhelmingly private, the government may consider access to free and within-reach ANC and health facility delivery for women and girls from families who cannot pay the ANC and childbirth delivery cost., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest. The author(s) declared that they were an editorial board member of Frontiers, at the time of submission. This had no impact on the peer review process and the final decision., (© 2024 Sheikh, Hussein, Mohamed and Gele.)

The corrosion inhibition of C-steel by two s -triazine/morpholino-anilino-pyrazole derivatives, namely, 4-(3,5-dimethyl-1 H -pyrazol-1-yl)-6-morpholino- N -phenyl-1,3,5-triazin-2-amine ( 1 ) and N -(4-bromophenyl)-4-(3,5-dimethyl-1 H -pyrazol-1-yl)-6-morpholino-1,3,5-triazin-2-amine ( 2 ) was investigated by impedimetric and potentiometric studies. It was found that ( 1) and ( 2 ) acted as cathodic-type corrosion inhibitors that retard the hydrogen evolution reaction. The percent corrosion inhibition, 98.5% for compound ( 2 ) (with bromo substituent) at 80 ppm, was slightly higher than 97.8% for ( 1 ) at 100 ppm. Thus, the replacement of a -H with -Br substituent increased the corrosion inhibition properties. Compound ( 2 ) exhibited Temkin isotherm adsorption, whereas compound ( 1 ) exhibited Langmuir adsorption. Scanning electron microscopy (SEM) analysis of the steel surface indicated that the inhibitors caused protection of the surface. The weight loss experiment also proved the decrease in the corrosion rate when inhibitors were added. The difference in inhibitory efficiency between compounds ( 1 ) and ( 2 ) was investigated by density functional theory (DFT) to study neutral and protonated species in gaseous and aqueous phases. The theoretical analysis demonstrated that compound ( 2 ) exhibited higher inhibitory activity on a metal surface compared to compound ( 1 ), aligning with the experimental results. The energy associated with the metal/adsorbate arrangement, represented by d E ads /d N i , was higher for ( 2 ) (-380.91 kcal mol -1 ) compared to ( 1 ) (-371.64 kcal mol -1 ). This indicated better adsorption of ( 2 ) over ( 1 )., Competing Interests: The authors declare no competing financial interest., (© 2024 The Authors. Published by American Chemical Society.)

4,6-Bis(3,5-dimethyl- 1H -pyrazol-1-yl)- N -phenyl-1,3,5-triazin-2-amine ( PTA-1 ), N -(4-bromophenyl)-4,6-bis(3,5-dimethyl- 1H -pyrazol-1-yl)-1,3,5-triazin-2-amine ( PTA-2 ) and 4,6-bis(3,5-dimethyl- 1H -pyrazol-1-yl)- N -(4-methoxyphenyl)-1,3,5-triazin-2-amine ( PTA-3 ) were synthesized and characterized. Their corrosion inhibition of carbon C-steel in 0.25 M H 2 SO 4 was studied by electrochemical impedance. The inhibition efficiency (IE%) of triazine was superior due to the cumulative inhibition of triazine core structure and pyrazole motif. Potentiodynamic polarizations suggested that s -triazine derivatives behave as mixed type inhibitors. The IE% values were 96.5% and 93.4% at 120 ppm for inhibitor PTA-2 and PTA-3 bearing -Br and -OCH 3 groups on aniline, respectively. While PTA-1 without an electron donating group showed only 79.0% inhibition at 175 ppm. The adsorption of triazine derivatives followed Langmuir and Frumkin models. The values of adsorption equilibrium constant K ° ads and free energy change Δ G ° ads revealed that adsorption of inhibitor onto steel surface was favoured. A corrosion inhibition mechanism was proposed suggesting the presence of physical and chemical interactions. Density functional theory computational investigation corroborated nicely with the experimental results. Monte Carlo simulation revealed that the energy associated with the metal/adsorbate arrangement d E ads /d N i , for both forms of PTA-2 and PTA-3 with electron donating groups (-439.73 and -436.62 kcal mol -1 ) is higher than that of PTA-1 molecule (-428.73 kcal mol -1 ). This aligned with experimental inhibition efficiency results., Competing Interests: We declare we have no competing interests., (© 2024 The Authors.)

Background: Low-grade inflammation and stress oxidative condition play a role in the pathogenesis of obesity, and the serum levels of these markers, such as pro-oxidant-antioxidant balance (PAB), high-sensitivity C-reactive protein (hs-CRP), and uric acid may indicate obesity progression. In this study, we aimed to investigate the relationship between obesity with PAB, hs-CRP, and uric acid in the Iranian population., Methods: This study was derived from the Mashhad Stroke and Heart Atherosclerotic Disorder (MASHAD) study. A total of 7985 subjects aged 35 to 65 years were divided into three groups according to body mass index (BMI) as: normal, overweight and obese groups. Anthropometric indices and biochemical parameters such as PAB, superoxide dismutase type 1 (SOD 1 ), hs-CRP, and uric acid were measured in all the participants. We evaluated the association of obesity with inflammatory factors by using multivariate regression analysis. Also, those participants with hypertension, an endocrine disorder, history of cardiovascular diseases and diabetes mellitus were excluded from the study., Results: There was a positive significant correlation between BMI and serum PAB, hs-CRP and uric acid (p < 0.001). While no statistically significant relation was observed between BMI and SOD 1 (p = 0.85). Multivariate regression analysis showed that the risk of overweight and obesity increased 1.02 and 1.03-fold according to increase 10 units of PAB raise in comparison to reference group (normal weight) [(odds ratio (OR): 1.02, 95% CI (1.01-1.03)] and [OR: 1.03, 95% CI (1.01-1.04)], respectively). In addition, hs-CRP serum concentration was significantly associated with a high risk of obesity [(OR: 1.02; 95% CI (1.01-1.03)]. While the high levels of serum uric acid were associated with increased odds of overweight and obesity risk [OR: 1.4; CI (1.39-1.58) and OR: 1.76; CI (1.63-1.89), respectively]., Conclusions: Generally, we showed a significant association between BMI and serum PAB, hs-CRP values and uric acid levels, suggesting the role of these factors as risk stratification factors for obesity., (© 2024. The Author(s).)

Ab initio calculations were performed to determine the sensing behavior of g-C 3 N 4 and Li metal-doped g-C 3 N 4 (Li/g-C 3 N 4 ) quantum dots toward toxic compounds acetamide (AA), benzamide (BA), and their thio-analogues, namely, thioacetamide (TAA) and thiobenzamide (TAA). For optimization and interaction energies, the ωB97XD/6-31G(d,p) level of theory was used. Interaction energies ( E int ) illustrate the high thermodynamic stabilities of the designed complexes due to the presence of the noncovalent interactions. The presence of electrostatic forces in some complexes is also observed. The observed trend of E int in g-C 3 N 4 complexes was BA > TAA > AA > TBA, while in Li/g-C 3 N 4 , the trend was BA > AA > TBA > TAA. The electronic properties were studied by frontier molecular orbital (FMO) and natural bond orbital analyses. According to FMO, lithium metal doping greatly enhanced the conductivity of the complexes by generating new HOMOs near the Fermi level. A significant amount of charge transfer was also observed in complexes, reflecting the increase in charge conductivity. NCI and QTAIM analyses evidenced the presence of significant noncovalent dispersion and electrostatic forces in Li/g-C 3 N 4 and respective complexes. Charge decomposition analysis gave an idea of the transfer of charge density between quantum dots and analytes. Finally, TD-DFT explained the optical behavior of the reported complexes. The findings of this study suggested that both bare g-C 3 N 4 and Li/g-C 3 N 4 can effectively be used as atmospheric sensors having excellent adsorbing properties toward toxic analytes., Competing Interests: The authors declare no competing financial interest., (© 2024 The Authors. Published by American Chemical Society.)

Scientists are continuously trying to discover new approaches to develop materials with exceptional nonlinear optical responses. Compared with the single-ring Janus face compound (F 6 C 6 H 6 ), the three-ring Janus face compound (C 13 H 10 F 12 ) has a larger surface, where superalkali metals can be doped quite easily. Herein, the nonlinear optical response of Janus molecule dodecafluorophenylene (DDFP)-based superalkalides has been explored. The stability of the newly designed complexes is evident in the negative interaction energy values (ranging from -42.17 to -60.91 kcal/mol). The superalkalide nature of the complexes is corroborated through natural bond orbital (NBO) analysis, which shows negative charges on M 3 . This feature is further confirmed through frontier molecular orbital (FMO) analyses showing the highest occupied molecular orbital (HOMO) density over superalkalis (M 3 ). The analysis also reveals that the H-L gap is reduced from 9.57 eV (for bare DDFP) to 2.11 eV for doped systems by adsorption of dopants on the DDFP surface. Moreover, the NLO response of the studied complexes is evaluated via static hyperpolarizabilities. The maximum value of first hyperpolarizability (β o ) among all of the designed compounds is for K 3 -DDFP-K 3 (7.80 × 10 4 au) at M06-2X/6-31+G(d,p) level of theory. The β o is also rationalized through a two-level model. Furthermore, for β vec , the projection of hyperpolarizability on the dipole moment is calculated. The comparable results of β vec and β o indicate that the charge transfer in the complexes is parallel to the molecular dipole moments. These compounds, besides providing a new entry into excess-electron compounds, will also pave the way for the design and synthesis of further novel NLO materials., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

A computational investigation using M06-2X/6-31+G(d) method is reported for the substitution effects on 8π electrocyclisation of conjugated octatetraene. This systematic study describes the mono- and di-substitution effect across the 1,3,5,7-octatetraene skeleton. A general preference of the outward substitution over the inward, at C1 position of the monosubstituted system is observed. However, mesomerically electron donating group (-NH 2 and -OH) display an opposite effect with respect to secondary orbital interaction (SOI) between the lone pair on the substituent and the orbital. A comparative evaluation on the computed activation energies for the 1-, 2-, 3-, and 4-monosubstituted system showed an insignificant impact on the rate of the reaction, in contrast to the electrocyclic ring closure of the unsubstituted compound. Computations of disubstituted system are more pronounced, where a remarkable acceleration is observed for 2-NO 2 -7-NO 2 substituted octatetraene at 4.9 kcal mol -1 , and a noticeable deceleration for 4-CH 3 -5-CH 3 substituted octatetraene at 25.4 kcal mol -1 from the parent molecule, 17.0 kcal mol -1 . A visible accelerated effects are commonly exhibited by the substitution on the terminal double bonds (C1, C2, C7, and C8), that are 1,2-, 1,7-, 1,8-, and 2,7-patterns, in regard to the greater orbital interaction for the new σ-bond formation. Despite the unfavourable steric clashes of the substituents in the 1,8-system, an apparent reduction in the energy barrier up to 7.4 kcal mol -1 is computed for 1-NH 2 -8-NO 2 system from 17.0 kcal mol -1 . This is due to the synergistic effect of the electron donor and electron acceptor, enhancing the stability of the transition structure. The electrocyclic ring closure involving vicinal substitution patterns, such as 1,2-, 2,3-, 3,4-, and 4,5-systems are critically dominated by steric crowding between the adjacent functional groups. In certain cases of the 1,2-substituted system, a noticeable accelerated effects are found for 1-NH 2 -2-NH 2 -substituted compound (9.7 kcal mol -1 ) due to an increased in electronic density on the substituted terminal double bond (C1-C2), hence favouring the formation of the new σ-bond., Competing Interests: There are no conflicts of interest to declare., (This journal is © The Royal Society of Chemistry.)

In the pursuit of sustainable clean energy sources, the hydrogen evolution reaction (HER) has attained significant interest from the scientific community. Single-atom catalysts (SACs) are among the most promising candidates for future electrocatalysis because they possess high thermal stability, effective electrical conductivity, and excellent percentage atom utilization. In the present study, the applicability of late first-row transition metals (Fe-Zn) decorated on the magnesium oxide nanocage (TM@Mg 12 O 12 ) as SACs for the HER has been studied, via density functional theory. The late first-row transition metals have been chosen as they have high abundance and are relatively low-cost. Among the studied systems, results show that the Fe@Mg 12 O 12 SAC is the best candidate for catalyzing the HER reaction as it exhibits the lowest activation barrier for HER. Moreover, Fe@Mg 12 O 12 shows high stability ( E int = -1.64 eV), which is essential in designing SACs to prevent aggregation of the metal. Furthermore, the results of the electronic properties' analysis showed that the HOMO-LUMO gap of the nanocage is decreased significantly upon doping of Fe (from 4.81 to 2.28 eV), indicating an increase in the conductivity of the system. This study highlights the potential application of the TM@nanocage SAC systems as effective HER catalysts., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

Hydrogen is currently considered as the best alternative for traditional fuels due to its sustainable and ecofriendly nature. Additionally, hydrogen dissociation is a critical step in almost all hydrogenation reactions, which is crucial in industrial chemical production. A cost-effective and efficient catalyst with favorable activity for this step is highly desirable. Herein, transition-metal-doped fullerene (TM@C 60 ) complexes are designed and investigated as single-atom catalysts for the hydrogen splitting process. Interaction energy analysis ( E int ) is also carried out to demonstrate the stability of designed TM@C 60 metallofullerenes, which reveals that all the designed complexes have higher thermodynamic stability. Furthermore, among all the studied metallofullerenes, the best catalytic efficiency for hydrogen dissociation is seen for the Sc@C 60 catalyst E a = 0.13 eV followed by the V@C 60 catalyst E a = 0.19 eV. The hydrogen activation and dissociation processes over TM@C 60 metallofullerenes is further elaborated by analyzing charge transfer via the natural bond orbital and electron density difference analyses. Additionally, quantum theory of atoms in molecule analysis is carried out to investigate the nature of interatomic interactions between hydrogen molecules and TMs@C 60 metallofullerenes. Overall, results of the current study declare that the Sc@C 60 catalyst can act as a low cost, highly efficient, and noble metal-free single-atom catalyst to efficiently catalyze hydrogen dissociation reaction., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

Objectives: This study aimed to assess the efficacy of a mobile phone application (app) to improve oral hygiene of patients undergoing fixed orthodontic treatment., Materials and Methods: This randomized controlled clinical trial was conducted with a total of 60 patients undergoing fixed orthodontic treatment in two groups: intervention and control (n = 30 each). A previously designed mobile app (Labkhand) was used by patients in the intervention group. Orthodontic plaque index (OPI) and modified gingival index (MGI) were recorded in the two groups at baseline (first session or T0), and after 1 (T1) and 3 (T2) months. The number of debonded/broken brackets was also recorded, and pain score of the patients was assessed at nine time points. Data were analyzed using the χ 2 test, paired t‑test, and repeated measures analysis of variance (ANOVA; α = 0.05)., Results: The two groups demonstrated no significant difference in OPI and MGI at T0 (P > 0.05). OPI and MGI at T1 and T2 were significantly lower in the intervention group than in the control group (P < 0.05). The number of patients with broken brackets in the intervention group was significantly lower than that in the control group (P = 0.017). The two groups reported no significant difference in pain score (P > 0.05)., Conclusion: The Labkhand mobile app successfully improved oral hygiene indices of patients undergoing fixed orthodontic treatment, and decreased the frequency of broken brackets after 1 and 3 months of use., (© 2023. The Author(s), under exclusive licence to Springer Medizin Verlag GmbH, ein Teil von Springer Nature.)

Switchable nonlinear optical (NLO) materials have widespread applications in electronics and optoelectronics. Thermo-switches generate many times higher NLO responses as compared to photo-switches. Herein, we have investigated the geometric, electronic, and nonlinear optical properties of spiropyranes thermochromes via DFT methods. The stabilities of close and open isomers of selected spiropyranes are investigated through relative energies. Electronic properties are studied through frontier molecular orbitals (FMOs) analysis. The lower HOMO-LUMO energy gap and lower excitation energy are observed for open isomers of spiropyranes, which imparts the large first hyperpolarizability value. The delocalization of π-electrons, asymmetric distribution and elongated conjugation system are dominant factors for high hyperpolarizability values of open isomers. For deep understanding, we also analyzed the frequency-dependent hyperpolarizability and refractive index of considered thermochromes. The NLO response increased significantly with increasing frequency. Among all those compounds, the highest refractive index value is observed for the open isomer of the spiropyran 1 (1.99 × 10 -17 cm 2 /W). Molecular absorption analysis confirmed the electronic excitation in the open isomers compared to closed isomers. The results show that reversible thermochromic compounds act as excellent NLO molecular switches and can be used to design advanced electronics.

Significant efforts are continuously exerted by the scientific community to explore new strategies to design materials with high nonlinear optical responses. An effective approach is to design alkalides based on Janus molecules. Herein, we present a new approach to remarkably boost the NLO response of alkalides by stacking the Janus molecules. Alkalides based on stacked Janus molecule, M- n -M' (where n = 2 & 3 while M and M' are Li/Na/K) are studied for structural, energetic, electrical, and nonlinear optical properties. The thermodynamic stability of the designed complexes is confirmed by the energetic stabilities, which range between -14.07 and -28.77 kcal/mol. The alkalide character of alkali metals-doped complexes is confirmed by the NBO charge transfer and HOMO(s) densities. The HOMO densities are located on the doped alkali metal atoms, indicating their alkalide character. The absorptions in UV-Vis and near IR region confirm the deep ultraviolet transparency of the designed complexes. The maximum first static and dynamic hyperpolarizabilities of 5.13 × 10 7 and 6.6 × 10 6 au (at 1339 nm) confirm their high NLO response, especially for K-2-M' complexes. The NLO response of alkalides based on stacked Janus molecules is 1-2 orders of magnitude higher than the alkalide based on Janus monomer. The high values of dc-Kerr and electric field-induced response e.g. , max ∼10 7 and 10 8 au, respectively have been obtained. These findings suggest that our designed complexes envision a new insight into the rational design of stable high NLO performance materials., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2023 The Authors.)

Background and Objectives: Vaccine hesitancy is a big obstacle for vaccination programs, as is anticipated for the COVID-19 vaccination program, resulting in low uptake of vaccines thereby hindering the process of reaching herd immunity. Bearing this in mind the current study was aimed to explore the determinants of vaccine hesitancy amongst the Pakistani population., Methodology: A cross-sectional study was carried out from November 2020 to March 2021. The conceptual framework of the study was based on the 3Cs (Confidence, Convenience, Complacency) model. The google-forms-based questionnaire was disseminated amongst the general population. Data collected were entered into SPSS version 26 and analyzed., Results: Of the 421 participants, 68.4% were women. Non-healthcare workers were 55.8% of respondents. Of vaccine-hesitant individuals, 26.13% reported they were very unlikely to get vaccinated. Perception of COVID-19 vaccine was explored, which revealed 12.6% of individuals agreed the vaccine was not safe as it came out too fast, 50.6% were worried about experiencing side-effects, 18% believed the vaccine will not offer protection and 5.9% believed the vaccine would cause death. Low Practice of standard operating procedure (SOP) in non-Healthcare workers was the strongest contributor to vaccine hesitancy (OR: 5.338, p = 0.040, 95% CI: 1.082-26.330) followed by High complacency (p = 0.026) and Moderate Complacency (OR: 0.212, p = 0.007, 95% CI: 0.069-0.654) towards COVID-19 vaccination. In Healthcare workers the strongest contributor to vaccine hesitancy was having a Moderate Confidence (OR: 0.323, p = 0.042, 95% CI: 0.109-0.958) in the vaccine followed by Moderate Convenience (OR: 0.304, p = 0.049, 95% CI: 0.093-0.993) for vaccination., Conclusion: Campaigning and communication strategies to reaffirm confidence in the COVID-19 vaccine and educating the general population about the vaccine could lead to increased perception of vaccine safety and effectiveness thereby restoring confidence in vaccine and decreasing vaccine hesitancy. Likewise, working to increase vaccine convenience and decreasing complacency towards the COVID-19 vaccine would translate into high vaccine uptake., Mesh Words: Vaccine hesitancy; vaccination intention, COVID-19 vaccine, vaccine confidence, complacency, convenience., Competing Interests: The authors have declared that no competing interests exist., (Copyright: © 2023 Sheikh et al. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.)

The designing of new materials having outstanding nonlinear optical (NLO) response is much needed for use in latest optics. Herein, the geometric, electronic and NLO properties of alkali and alkaline earth metals doped C 6 O 6 Li 6 (alk-C 6 O 6 Li 6 -alkearth, alkearth = Ca, Mg, Be and alk = K, Na, Li) electrides is studied via quantum chemical approach. The interaction energies (E int ) are examined to illustrate their thermodynamic stability. The strong interaction energy of -39.99 kcal mol -1 is observed for Ca-C 6 O 6 Li 6 -Li electride in comparison to others. Frontier molecular orbitals (FMOs) energy gap of considered complexes is changed due to the electronic density shifting between metals and C 6 O 6 Li 6 surface, which notifies the semi conducting properties of these electrides. The FMOs isodensities and natural bond orbital (NBO) charge analysis are performed to justify charge transfer between dopants and complexant. UV-Visible study also confirmed the application of these electrides as deep ultra-violet laser devices. NLO response is studied through calculation of first hyperpolarizability ( β o ). The highest β o value of 1.68 × 10 5 au is calculated for Mg-C 6 O 6 Li 6 -K electride. NLO response is further rationalized by three- and two-level models approach., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2023 The Authors.)

A new series of alkaline earthides based on Cryptand [2.2.2] (C222) containing nine complexes is designed by carefully placing alkali metals and alkaline earth metals inside and outside the C222 complexant, respectively i.e., M1(C222)M2 (M1 = Li, Na, K; M2 = Be, Mg, Ca). The designed complexes are reasonably stable both electronically and thermodynamically, as revealed through their vertical ionization potentials (VIPs) and interaction energies, respectively. Moreover, the true alkaline earthide nature of the complexes is confirmed through NBO and FMO analyses showing the negative charges and HOMOs over the alkaline earth metals, respectively. The further validity of true earthide characteristic is represented graphically by the spectra of partial density of states (PDOS). HOMO-LUMO gaps of the compounds are also very small (from 2.23 to 2.83 eV) when compared with pure cage's (C222) H-L gap i.e., 5.63 eV. All these features award these complexes with very small values of transition energies (ΔE) ranging from 0.68 to 2.06 eV ultimately resulting in remarkably high hyperpolarizability values up to 2.7 × 10 5 au (for Na + (C222)Mg - ). Furthermore, applying external electric field (EEF) on the complexes enhances hyperpolarizability further. A remarkable increase of 1000 folds has been seen when hyperpolarizability of K + (C222)Ca - is calculated after EEF application i.e. , from 8.79 × 10 4 au to 2.48 × 10 7 au; when subjected to 0.001 au external electric field., Competing Interests: The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (© 2023 The Authors.)

Enantiomers have the same physical properties but different chemical properties due to the difference in the orientation of groups in space and thus Chiral discrimination is quite necessary, as an enantiomer of drug can have lethal effects. In this study, we used the CC2 cage for chiral discrimination of amino acids using density functional theory. The results indicated the physisorption of amino acids in the central cavity of the cage. Among the four selected amino acids, proline showed maximum interactions with the cage and maximum chiral discrimination energy is also observed in the case of proline that is 2.78 kcal/mol. Quantum theory of atoms in molecules and noncovalent interaction index analyses showed that the S enantiomer in each case has maximum interactions. The charge transfer between the analyte and surface is further studied through natural bond orbital analysis. It showed sensitivity of cage for both enantiomers, but a more pronounced effect is seen for S enantiomers. In frontier molecular orbital analysis, the least E H-L gap is observed in the case of R proline with a maximum charge transfer of -0.24 e - . Electron density difference analysis is carried out to analyze the pattern of the charge distribution. The partial density of state analysis is computed to understand the contribution of each enantiomer in overall density of the complexes. Our results show that S-CC2 porous organic cages have a good ability to differentiate between two enantiomers. S-CC2 porous organic cages efficiently differentiated the S enantiomer from the R enantiomers of selected amino acids.

Quantum calculations were used to study UV-vis absorption properties and nonlinear optical characteristics of a variety of substituted dihydroazulene (DHA)/vinylheptafulvene (VHF) photoswitches. The absorption properties are substantially based on the position and nature of the substituent. In general, electron-donating groups cause red shifts compared to the parent compound. Any electron-withdrawing group, on the other hand, would generate a blue shift. Furthermore, the steric effect at some positions is accountable for the loss of planarity and, as a response, a decrease in electronic conjugation within the molecule, which in most cases result in blue shifts in maximum absorption. The purpose of this research is to investigate the influence of substitution at the seven-membered ring of the DHA/VHF system on the absorption spectra and nonlinear optical characteristics of dihydroazulene photoswitches. UV-vis spectra and hyperpolarizability are determined since a prospective photoswitch should have a minimum overlap of absorption spectra from both isomers. Furthermore, the differential in hyperpolarizability between DHA and VHF is critical for practical applications., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

The toxicity of transition metals, including copper(II), manganese(II), iron(II), zinc(II), hexavalent chromium, and cobalt(II), at elevated concentrations presents a significant threat to living organisms. Thus, the development of efficient sensors capable of detecting these metals is of utmost importance. This study explores the utilization of two-dimensional nitrogenated holey graphene (C 2 N) nanosheet as a sensor for toxic transition metals. The C 2 N nanosheet's periodic shape and standard pore size render it well suited for adsorbing transition metals. The interaction energies between transition metals and C 2 N nanosheets were calculated in both gas and solvent phases and were found to primarily result from physisorption, except for manganese and iron which exhibited chemisorption. To assess the interactions, we employed NCI, SAPT0, and QTAIM analyses, as well as FMO and NBO analysis, to examine the electronic properties of the TM@C 2 N system. Our results indicated that the adsorption of copper and chromium significantly reduced the HOMO-LUMO energy gap of C 2 N and significantly increased its electrical conductivity, confirming the high sensitivity of C 2 N towards copper and chromium. The sensitivity test further confirmed the superior sensitivity and selectivity of C 2 N towards copper. These findings offer valuable insight into the design and development of sensors for the detection of toxic transition metals.

Electronic and nonlinear optical properties of endohedral metallofullerenes are presented. The endohedral metallofullerenes contain transition metal encapsulated in inorganic fullerenes X 12 Y 12 (X = B, Al & Y = N, P). The endohedral metallofullerenes ( endo-TM@X 12 Y 12 ) possess quite interesting geometric and electronic properties, which are the function of the nature of the atom and the size of fullerene. NBO charge and frontier molecular orbital analyses reveal that the transition metal encapsulated Al 12 N 12 fullerenes ( endo-TM@Al 12 N 12 ) are true metalides when the transition metals are Ni, Cu and Zn. Endo-Cr@Al 12 N 12 and endo-Co@Al 12 N 12 are at the borderline between metalides and electrides with predominantly electride characteristics. The other members of the series are excess electron systems, which offer interesting electronic and nonlinear optical properties. The diversity of nature possessed by endo-TM@Al 12 N 12 is not prevalent for other fullerenes. Endo-TM@Al 12 P 12 are true metalides when the transition metals are (Cr-Zn). HOMO-LUMO gaps (E H-L ) are reduced significantly for these endohedral metallofullerenes, with a maximum percent decrease in E H-L of up to 70%. Many complexes show odd-even oscillating behavior for E H-L and dipole moments. Odd electron species contain large dipole moments and small E H-L, whereas even electron systems have the opposite behavior. Despite the decrease in E H-L , these systems show high kinetic and thermodynamic stabilities. The encapsulation of transition metals is a highly exergonic process. These endo-TM@X 12 Y 12 possess remarkable nonlinear optical response in which the first hyperpolarizability reaches up to 2.79 × 10 5 au for endo-V@Al 12 N 12 . This study helps in the comparative analysis of the potential nonlinear optical responses of electrides, metalides and other excess electron systems. In general, the potential nonlinear optical response of electrides is higher than metalides but lower than those of simple excess electron compounds. The higher non-linear optical response and interesting electronic characteristics of endo-TM@Al 12 N 12 complexes may be promising contenders for potential NLO applications.

Hydrogen dissociation is a key step in almost all hydrogenation reactions; therefore, an efficient and cost-effective catalyst with a favorable band structure for this step is highly desirable. In the current work, transition metal-based C 20 (M@C 20 ) complexes are designed and evaluated as single-atom catalysts (SACs) for hydrogen dissociation reaction (HDR). Interaction energy ( E int ) analysis reveals that all the M@C 20 complexes are thermodynamically stable, whereas the highest stability is observed for the Ni@C 20 complex ( E int = -6.14 eV). Moreover, the best catalytic performance for H 2 dissociation reaction is computed for the Zn@C 20 catalyst ( E ads = 0.53 eV) followed by Ti@C 20 ( E ads = 0.65 eV) and Sc@C 20 ( E ads = 0.76 eV) among all considered catalysts. QTAIM analyses reveal covalent or shared shell interactions in H 2 * + M@C 20 systems, which promote the process of H 2 dissociation over M@C 20 complexes. NBO and EDD analyses declare that transfer of charge from the metal atom to the antibonding orbital of H 2 causes dissociation of the H-H bond. Overall outcomes of this study reveal that the Zn@C 20 catalyst can act as a highly efficient, low-cost, abundant, and precious metal-free SAC to effectively catalyze HDR., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

Zigzag molecular nanobelts have recently captured the interest of scientists because of their appealing aesthetic structures, intriguing chemical reactivities, and tantalizing features. In the current study, first-row transition metals supported on an H 6 -N 3 -belt[6]arene nanobelt are investigated for the electrocatalytic properties of these complexes for the hydrogen dissociation reaction (HDR). The interaction of the doped transition metal atom with the nanobelt is evaluated through interaction energy analysis, which reveals the significant thermodynamic stability of TM-doped nanobelt complexes. Electronic properties such as frontier molecular orbitals and natural bond orbitals analyses are also computed, to estimate the electronic perturbation upon doping. The highest reduction in the HOMO-LUMO energy gap compared to the bare nanobelt is seen in the case of the Zn@NB catalyst (4.76 eV). Furthermore, for the HDR reaction, the Sc@NB catalyst displays the best catalytic activity among the studied catalysts, with a hydrogen dissociation barrier of 0.13 eV, whereas the second-best catalytic activity is observed for the Zn@NB catalyst (0.36 eV). It is further found that multiple active sites, i.e., the presence of the metal atom and nitrogen atom moiety, help to facilitate the dissociation of the hydrogen molecule. These key findings of this study enhance the understanding of the relative stability, electronic features, and catalytic bindings of various TM@NB catalysts.

Motivated health workers play an important role in delivering high-quality maternal health services, especially in low-income countries where maternal mortality rates are high, and shortages of human resource for health is prevalent. The aim of this study is to investigate maternal health workers' motivation in three tertiary hospitals in Mogadishu Somalia. We used a semi-structured questionnaire that was validated and widely used in Sub-Saharan Africa to collect data from 220 health workers across three tertiary hospitals in Mogadishu between February and April 2020. Health worker motivation was measured using seven constructs: general motivation, burnout, job satisfaction, intrinsic job satisfaction, organizational commitment, conscientiousness, timeliness and attendance. A multiple linear regression analysis was performed to determine the predictors of health worker motivation. The results show that male health workers have a higher work motivation, with a mean score of 92.75 (SD 21.31) versus 90.43 (SD 21.61) in women. As regards to profession, significant correlation was found between health workers' motivation and being an assistant (coeff, 6.873, p = 0.001), nurse (coeff, 5.111, p = 0.000), physicians (coeff, 2.898 p = 0.042), pediatric assistants (coeff, 2.878, p = 0.048), midwife (coeff, 3.822, P = 0.01), and others (supervisor and pharmacist) (coeff, 5.623, P = 0.001). Unexpectedly, the gynecologists and midwives were the least motivated groups among the different professions, with mean scores of 83.63, (SD: 27.41) and 86.95 (SD: 21.08), respectively. Of the aforementioned seven motivation constructs, the highest mean motivation scores (from 1-5) were observed in conscientiousness and intrinsic job satisfaction. These results highlight the importance of targeted interventions that increase female health workers' motivation, particularly gynecologists and midwives. This can be done by providing non-financial incentives, in addition to encouraging their participation in the decision-making process. Further research is needed to investigate the effect of a lack of motivation among gynecologists and midwives on maternal health in Somalia., Competing Interests: The authors have declared that no competing interests exist., (Copyright: © 2023 Sheikh, Gele. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.)

Background: Vaccination against SARS-CoV-2 has been an important measure in dealing with the pandemic. In Norway, vaccination coverage has been lower in several immigrant groups than in the general population. The aim of this study was to investigate which factors may have played a role in the low uptake rate among immigrants., Material and Method: Eighty-eight semi-structured, qualitative interviews were conducted remotely in the period March to June 2021. The interviewees consisted of 49 women and 39 men aged 19-78, from ten different countries. In a thematic analysis (NVivo-12), four main categories relating to vaccine hesitancy emerged: system-based factors, factors linked to personal conviction, factors linked to fear and factors linked to trust., Results: Although many of the informants were willing to take the vaccine, several expressed vaccine hesitancy. Lack of evidence-based information and fear of adverse effects were cited as reasons. Vaccine hesitancy was also linked to misinformation and conspiracy theories. Some had no confidence in the vaccination programme or the efficacy of the vaccine., Interpretation: The study revealed that vaccine hesitancy among immigrants was due to a range of factors. The main reasons included lack of information, low health literacy, insufficient knowledge of how the vaccine works, and little trust in the authorities.

Carbon-based polynuclear clusters are designed and investigated for geometric, electronic, and nonlinear optical (NLO) properties at the CAM-B3LYP/6-311++G(d,p) level of theory. Significant binding energies per atom (ranging from -162.4 to -160.0 kcal mol -1 ) indicate excellent thermodynamic stabilities of these polynuclear clusters. The frontier molecular orbital (FMOs) analysis indicates excess electron nature of the clusters with low ionization potential, suggesting that they are alkali-like. The decreased energy gaps (E H-L ) with increased alkali metals size revael the improved electrical conductivity (σ). The total density of state (TDOS) study reveals the alkali metals' size-dependent electronic and conductive properties. The significant first and second hyperpolarizabilities are observed up to 5.78 × 10 3 and 5.55 × 10 6 au, respectively. The β o response shows dependence on the size of alkali metals. Furthermore, the absorption study shows transparency of these clusters in the deep-UV, and absorptions are observed at longer wavelengths (redshifted). The optical gaps from TD-DFT are considerably smaller than those of HOMO-LUMO gaps. The significant scattering hyperpolarizability (β HRS ) value (1.62 × 10 4 ) is calculated for the C3 cluster, where octupolar contribution to β HRS is 92%. The dynamic first hyperpolarizability β(ω) is more pronounced for the EOPE effect at 532 nm, whereas SHG has notable values for second hyperpolarizability γ(ω).

V-series nerve agents are very lethal to health and cause the inactivation of acetylcholinesterase which leads to neuromuscular paralysis and, finally, death. Therefore, rapid detection and elimination of V-series nerve agents are very important. Herein, we have carried out a theoretical investigation of carbon nitride quantum dots (C 2 N) as an electrochemical sensor for the detection of V-series nerve agents, including VX, VS, VE, VG, and VM. Adsorption of V-series nerve agents on C 2 N quantum dots is explored at M05-2X/6-31++G(d,p) level of theory. The level of theory chosen is quite adequate in systems describing non-bonding interactions. The adsorption behavior of nerve agents is characterized by interaction energy, non-covalent interaction (NCI), Bader's quantum theory of atoms in molecules (QTAIM), frontier molecular orbital (FMO), electron density difference (EDD), and charge transfer analysis. The computed adsorption energies of the studied complexes are in the range of -12.93 to -17.81 kcal/mol, which indicates the nerve agents are physiosorbed onto C 2 N surface through non-covalent interactions. The non-covalent interactions between V-series and C 2 N are confirmed through NCI and QTAIM analysis. EDD analysis is carried out to understand electron density shifting, which is further validated by natural bond orbital (NBO) analysis. FMO analysis is used to estimate the changes in energy gap of C 2 N on complexation through HOMO-LUMO energies. These findings suggest that C 2 N surface is highly selective toward VX, and it might be a promising candidate for the detection of V-series nerve agents.

Currently, hydrogen is recognized as the best alternative for fossil fuels because of its sustainable nature and environmentally friendly processing. In this study, hydrogen dissociation reaction is studied theoretically on the transition metal doped carbon nitride (C 2 N) surface through single atom catalysis. Each TMs@C 2 N complex is evaluated to obtain the most stable spin state for catalytic reaction. In addition, electronic properties (natural bond orbital NBO & frontier molecular orbital FMO) of the most stable spin state complex are further explored. During dissociation, hydrogen is primarily adsorbed on metal doped C 2 N surface and then dissociated heterolytically between metal and nitrogen atom of C 2 N surface. Results revealed that theFe@C 2 N surface is the most suitable catalyst for H 2 dissociation reaction with activation barrier of 0.36 eV compared with Ni@C 2 N (0.40 eV) and Co@C 2 N (0.45 eV) complexes. The activation barrier for H 2 dissociation reaction is quite low in case of Fe@C 2 N surface, which is comparatively better than already reported noble metal catalysts.

Even though COVID-19 vaccine has been proved effective, vaccine uptake and coverage has been and still is a great concern across different immigrant groups. Vaccine hesitancy remains a barrier to accept the vaccine among immigrants across the globe-including Norway-despite higher rates of hospitalizations and deaths. This study aimed to explore the opinions and suggestions of immigrants on how to lower the COVID-19 vaccine hesitancy among immigrants in Norway. Qualitative interviews were conducted with 88 persons with different immigrant background. Data was analyzed using framework analysis, utilizing "3Cs model of vaccine hesitancy" as a theoretical framework. The analysis yielded five main themes related to factors that may lower the vaccine hesitancy among immigrants in Norway: (1) Effective cultural communication, (2) Vaccine advocacy through community engagement, (3) Motivating factors, (4) Collaborative efforts via government and healthcare, and (5) Incentives for vaccination. This study enhanced our understanding of factors that according to immigrants themselves may lower the vaccine hesitancy. The insights obtained in this study can contribute to a better understanding of the current status of vaccine uptake among immigrants and can further give directions on how to improve vaccine uptake in these groups in Norway., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2022 Kour, Gele, Aambø, Qureshi, Sheikh, Vedaa and Indseth.)

The corrosion inhibition effect of the three extracts from Harmal roots (HRE), leaves (HLE), and flowers (HFE) were studied for carbon steel corrosion inhibition in 0.25 M H 2 SO 4 solution. The electrochemical impedance study indicated that the three types of extracts decreased corrosion effectively through a charge transfer mechanism. Harmal roots and leaf extracts showed inhibition values of 94.1% and 94.2%, while it was 88.7% for Harmal flower extract at the inhibitor concentration of 82.6 ppm. Potentiodynamic polarization data revealed that Harmal extracts acted through predominant cathodic type inhibition. Both the corrosion current density and corrosion rate decreased significantly in the presence of Harmal extracts compared to blank solution. The corrosion rate (mpy) value was 63.3, 86.1, and 180.7 for HRE, HLE, and HFE, respectively. The adsorption-free energy change Δ G ads (kJ·mol -1 ) values calculated from the Langmuir adsorption isotherm plots were for HRE (-35.08), HLE (-33.17), and HFE (-33.12). Thus, corrosion inhibition occurred due to the adsorption of Harmal extract on the carbon steel surface via the chemisorption mechanism. Moreover, a computational investigation using B3LYP/6-311G++(d,p) basis set in both gaseous and aqueous phases was performed for the major alkaloids (1-8) present in the Harmal extract.

Continuous studies are being carried out to explore new methods and carrier surfaces for target drug delivery. Herein, we report the covalent triazine framework C 6 N 6 as a drug delivery carrier for fluorouracil (FU) and nitrosourea (NU) anti-cancer drugs. FU and NU are physiosorbed on C 6 N 6 with adsorption energies of -28.14 kcal/mol and -27.54 kcal/mol, respectively. The outcomes of the non-covalent index (NCI) and quantum theory of atoms in molecules (QTAIM) analyses reveal that the FU@C 6 N 6 and NU@C 6 N 6 complexes were stabilized through van der Waals interactions. Natural bond order (NBO) and electron density difference (EDD) analyses show an appreciable charge transfer from the drug and carrier. The FU@C 6 N 6 complex had a higher charge transfer (-0.16 e - ) compared to the NU@C 6 N 6 complex (-0.02 e - ). Frontier molecular orbital (FMO) analysis reveals that the adsorption of FU on C 6 N 6 caused a more pronounced decrease in the HOMO-LUMO gap (E H-L ) compared to that of NU. The results of the FMO analysis are consistent with the NBO and EDD analyses. The drug release mechanism was studied through dipole moments and pH effects. The highest decrease in adsorption energy was observed for the FU@C 6 N 6 complex in an acidic medium, which indicates that FU can easily be off-loaded from the carrier (C 6 N 6 ) to a target site because the cancerous cells have a low pH compared to a normal cell. Thus, it may be concluded that C 6 N 6 possesses the therapeutic potential to act as a nanocarrier for FU to treat cancer. Furthermore, the current study will also provide motivation to the scientific community to explore new surfaces for drug delivery applications.

The UV-vis absorption characteristics and nonlinear optical properties of a series of substituted dihydroazulene (DHA)/vinylheptafulvene (VHF) photoswitches are investigated by applying quantum calculations. Introduction of substituents at the seven-membered ring resulted in significant changes in their absorption properties depending on the nature and position of the substituent. Electron-donating groups at positions 5, 6, 7, and 8 generally exhibited red shifts with respect to the parent compound. However, the steric effect at positions 8a and 4 is responsible for the loss of planarity and conjugation, which generally leads to blue shifts. In contrast, any electron-withdrawing group, particularly at positions 8a and 4, would cause a blue shift. The presence of bulky groups at position 8a results in a loss of planarity and, as a result, a decrease in electronic conjugation within the molecule, resulting in a blue shift in the maximum absorption. When it comes to halogens, the red shift is directly correlated to the nucleophilicity; the higher the nucleophilicity, the larger the red shift. Regarding hyperpolarizability, the charge separation induces higher hyperpolarizabilities for all substituted VHFs compared to the corresponding DHAs, resulting in a much higher NLO response. In addition, for all DHA and VHF, the highest values of hyperpolarizabilities are calculated for 6-substituted systems. Finally, the objective of this detailed theoretical investigation is to continue exploring the photophysical properties of DHA-VHF through structural modifications., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)

Background: A pessimistic view of the impact of Covid-19 on immigrants has generated an interest in exploring the role of socio-economic and cultural factors on excess infection, hospitalization and death among immigrants. Nowhere in the world is such interest more palpable than in Western countries, including Norway. An expanding amount of literature has demonstrated that preexisting socio-economic inequalities have affected Covid-19 control programs through a disruption of immigrants' uptake to preventive measures. Nonetheless, until very recently, no qualitative research has been conducted to address the impact of socio-economic and socio-cultural factors on immigrants' uptake on preventive measures of Covid-19 in Norway., Methods: An interview-based qualitative study consisting of 88 participants (49 women and 39 men) from 10 immigrant ethnic groups were carried out. Participants were recruited through purposive sampling and snowballing. In-depth interviews were held through telephone or online for those who have experience in the use of zoom or teams. Data were analyzed using thematic analysis., Results: We found that participants' attitudes toward the pandemic in general, and more specifically their adherence to preventive measures, have increased over time. However, the number of barriers that hinder immigrants from adhering to preventive measures were identified and classified more broadly into three main subthemes: (1) socio-economic barriers; (2) socio-cultural barriers, and (3) other barriers. Socio-economic barriers include overcrowded households, working in first-line jobs, education and language. Socio-cultural barriers include collectivist culture, religious fatalism and risk perception toward the pandemic., Conclusion: To reduce the health inequality that arises from overcrowded housing, there is a need for a long-term strategy to help improve the housing situation of low-income immigrant families that live in overcrowded households. In addition, increasing health literacy and more generally, the integration of immigrants, may also reduce the effect of socio-cultural factors on an immigrant's uptake of preventive measures., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2022 Gele, Sheikh, Kour and Qureshi.)

In this work it is demonstrated that enantiomerically enriched N-alkyl 2-oxazolinylazetidines undergo exclusive α-lithiation, and that the resulting lithiated intermediate is chemically stable but configurationally labile under the given experimental conditions that afford enantioenriched N-alkyl-2,2-disubstituted azetidines. Although this study reveals the configurational instability of the diastereomeric lithiated azetidines, it points out an interesting stereoconvergence of such lithiated intermediates towards the thermodynamically stable species, making the overall process highly stereoselective (er > 95:5, dr > 85:15) after trapping with electrophiles. This peculiar behavior has been rationalized by considering the dynamics at the azetidine nitrogen atom, the inversion at the C-Li center supported by in situ FT-IR experiments, and DFT calculations that suggested the presence of η3-coordinated species for diastereomeric lithiated azetidines. The described situation contrasted with the demonstrated stability of the smaller lithiated aziridine analogue. The capability of oxazolinylazetidines to undergo different reaction patterns with organolithium bases supports the model termed “dynamic control of reactivity” of relevance in organolithium chemistry. It has been demonstrated that only 2,2-substituted oxazolinylazetidines with suitable stereochemical requirements could undergo C=N addition of organolithiums in non-coordinating solvents, leading to useful precursors of chiral (er > 95:5) ketoazetidines.

It has been reported that up to 90% of organ transplant recipients have suboptimal blood pressure control. Uncontrolled hypertension is a well-known culprit of cardiovascular and overall morbidity and mortality. In addition, rigorous control of hypertension after organ transplantation is a crucial factor in prolonging graft survival. Nevertheless, hypertension after organ transplantation encompasses a broader range of causes than those identified in non-organ transplant patients. Hence, specific management awareness of those factors is mandated. An in-depth understanding of hypertension after organ transplantation remains a debatable issue that necessitates further clarification. This article provides a comprehensive review of the prevalence, risk factors, etiology, complications, prevention, and management of hypertension after organ transplantation., Competing Interests: Conflict-of-interest statement: The authors declare that there is no conflict of interest., (©The Author(s) 2022. Published by Baishideng Publishing Group Inc. All rights reserved.)

Radical hydroxymethylation using formaldehyde as a C1 synthon is challenging due to the reversible and endothermic nature of the addition process. Here we report a strategy that couples alkyl iodide building blocks with formaldehyde through the use of photocatalysis and a phosphine additive. Halogen-atom transfer (XAT) from α-aminoalkyl radicals is leveraged to convert the iodide into the corresponding open-shell species, while its following addition to formaldehyde is rendered irreversible by trapping the transient O-radical with PPh 3 . This event delivers a phosphoranyl radical that re-generates the alkyl radical and provides the hydroxymethylated product., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)

Boron functional groups are often introduced in place of aromatic carbon-hydrogen bonds to expedite small-molecule diversification through coupling of molecular fragments 1-3 . Current approaches based on transition-metal-catalysed activation of carbon-hydrogen bonds are effective for the borylation of many (hetero)aromatic derivatives 4,5 but show narrow applicability to azines (nitrogen-containing aromatic heterocycles), which are key components of many pharmaceutical and agrochemical products 6 . Here we report an azine borylation strategy using stable and inexpensive amine-borane 7 reagents. Photocatalysis converts these low-molecular-weight materials into highly reactive boryl radicals 8 that undergo efficient addition to azine building blocks. This reactivity provides a mechanistically alternative tactic for sp 2 carbon-boron bond assembly, where the elementary steps of transition-metal-mediated carbon-hydrogen bond activation and reductive elimination from azine-organometallic intermediates are replaced by a direct, Minisci 9 -style, radical addition. The strongly nucleophilic character of the amine-boryl radicals enables predictable and site-selective carbon-boron bond formation by targeting the azine's most activated position, including the challenging sites adjacent to the basic nitrogen atom. This approach enables access to aromatic sites that elude current strategies based on carbon-hydrogen bond activation, and has led to borylated materials that would otherwise be difficult to prepare. We have applied this process to the introduction of amine-borane functionalities to complex and industrially relevant products. The diversification of the borylated azine products by mainstream cross-coupling technologies establishes aromatic amino-boranes as a powerful class of building blocks for chemical synthesis., (© 2021. The Author(s), under exclusive licence to Springer Nature Limited.)

The generation of aryl radicals from the corresponding halides by redox chemistry is generally considered a difficult task due to their highly negative reduction potentials. Here we demonstrate that α-aminoalkyl radicals can be used as both initiators and chain-carriers for the radical coupling of aryl halides with pyrrole derivatives, a transformation often employed to evaluate new highly reducing photocatalysts. This mode of reactivity obviates for the use of strong reducing species and was also competent in the formation of sp 2 C-P bonds. Mechanistic studies have delineated some of the key features operating that trigger aryl radical generation and also propagate the chain process., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)

Introduction: Patients with acute-on-chronic liver failure (ACLF) have low survival without liver transplantation. Granulocyte colony-stimulating factor (G-CSF) improves survival in ACLF and erythropoietin (EPO) promotes hepatic regeneration in animal studies. The aim of this study is to determine whether coadministration of G-CSF and EPO improves the outcome in ACLF., Methods: The study was conducted in the Department of Hepatology, Bangabandhu Sheikh Mujib Medical University, Dhaka. Consecutive patients with ACLF were randomly assigned into group A and group B. Group A patients received subcutaneous G-CSF (5 mcg/kg/d) for 6 days and subcutaneous EPO (40 mcg/wk) for 4 weeks and group B patients received only standard medical care (control group). All patients were followed up for 3 months. The primary end point was to see survival at 3 months., Results: Patients had comparable baseline characteristics; hepatitis B virus infection was the commonest etiology of ACLF as both acute and chronic events. A higher proportion of patients were male in both groups. The survival was higher in group A than in group B at the end of 3 months (36.4% vs 29.4%; p = 0.457), but this was not statistically significant. Regarding complications, hepatorenal syndrome was higher in group B than in group A (36.7% vs 41.7%). In both the groups, Child-Turcotte-Pugh score and model for end-stage liver disease scores were similar before treatment and improved during follow-up., Conclusion: This is one of the early human studies that demonstrate potential hepatic regeneration using EPO in ACLF patients. Further study with a larger cohort will be needed to reproduce the results of the present work., How to Cite This Article: Haque Md N, Al-Mahtab M, Das DC, et al . Effect of Granulocyte Colony-stimulating Factor and Erythropoietin on Patients with Acute-on-chronic Liver Failure. Euroasian J Hepato-Gastroenterol 2020;10(2):64-67., Competing Interests: Source of support: Nil Conflict of interest: None, (Copyright © 2020; Jaypee Brothers Medical Publishers (P) Ltd.)

Herein we report the development of a photocatalytic strategy for the divergent preparation of functionalized bicyclo[1.1.1]pentylamines. This approach exploits, for the first time, the ability of nitrogen-radicals to undergo strain-release reaction with [1.1.1]propellane. This reactivity is facilitated by the electrophilic nature of these open-shell intermediates and the presence of strong polar effects in the transition-state for C-N bond formation/ring-opening. With the aid of a simple reductive quenching photoredox cycle, we have successfully harnessed this novel radical strain-release amination as part of a multicomponent cascade compatible with several external trapping agents. Overall, this radical strategy enables the rapid construction of novel amino-functionalized building blocks with potential application in medicinal chemistry programs as p-substituted aniline bioisosteres., (© 2020 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.)

Organic halides are important building blocks in synthesis, but their use in (photo)redox chemistry is limited by their low reduction potentials. Halogen-atom transfer remains the most reliable approach to exploit these substrates in radical processes despite its requirement for hazardous reagents and initiators such as tributyltin hydride. In this study, we demonstrate that α-aminoalkyl radicals, easily accessible from simple amines, promote the homolytic activation of carbon-halogen bonds with a reactivity profile mirroring that of classical tin radicals. This strategy conveniently engages alkyl and aryl halides in a wide range of redox transformations to construct sp 3 -sp 3 , sp 3 -sp 2 , and sp 2 -sp 2 carbon-carbon bonds under mild conditions with high chemoselectivity., (Copyright © 2020 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works.)

An unprecedented direct fluorocyclopropanation of allylic alcohols is reported. This simple method involves the not so elusive fluoroiodomethyllithium, a carbenoidic intermediate that under the developed conditions discloses its electrophilic nature. Gratifyingly, the reaction turned out to be highly chemo- and stereoselective, and DFT calculations provided insights into the structure and nature of this new type of carbenoid.

Cyclophanediene (CPD)-dihydropyrene (DHP) is a negative T-type photochrome pair having a thermodynamically stable colored form, i.e., DHP. Interconversion between cyclophanediene and dihydropyrene is associated with significant changes in dipole moment, absorption wavelength and polarizability, which can impart substantial linear and nonlinear optical response. In this study, phototunable linear and nonlinear optical response of cyclophanediene-dihdyropyrene photoswitches is described. Cyclophanedienes and dihydropyrenes are functionalized at the internal position for maximum changes in volume and polarizability. The UV-Vis spectra are calculated at ɷB97XD, which was validated through a benchmark approach. An excellent correlation is observed between theoretical and experimental absorption spectra. Several CPD-DHP pairs have been recognized for clean interconversion in UV-Vis light without formation of a photostationary state. Nonlinear optical response of dihydropyrenes is remarkably higher than that of cyclophanedienes. In general, the calculated hyperpolarizability values of dihydropyrenes are about two to three orders of magnitude higher than those for cyclophanedienes. The trends in calculated hyperpolarizabilities are rationalized through two level method. The high nonlinear optical response of dihydropyrenes stems from low excitation energies. The remarkable difference in hyperpolarizabilities of these isomeric forms paves path for the design of phototunable nonlinear optical materials., (Copyright © 2019 Elsevier Inc. All rights reserved.)

Herein, we report a strategy for the generation of nitrogen-radicals by ground-state single electron transfer with organyl-Ni I species. Depending on the philicity of the N-radical, two types of processes have been developed. In the case of nucleophilic aminyl radicals direct N-arylation with aryl organozinc, organoboron, and organosilicon reagents was achieved. In the case of electrophilic amidyl radicals, cascade processes involving intramolecular cyclization, followed by reaction with both aryl and alkyl organometallics have been developed. The N-cyclization-alkylation cascade introduces a novel retrosynthetic disconnection for the assembly of substituted lactams and pyrrolidines with its potential demonstrated in the short total synthesis of four venom alkaloids., (© 2019 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.)