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Semiconductor photocatalysts with engineered heterostructure are gaining attention for environmental remediations. The combination of two or more metal oxides with support materials has proved an effective strategy for better charge separation to lead to redox reactions. Therefore, the novel combination of tungsten oxide (WO3) and bismuth oxide (Bi2O3) with graphene oxide (GO) was studied to degrade methylene blue dye as a model organic pollutant. The novel composite material was synthesized using a facile hydrothermal route. The photocatalysts (i.e., WO3, WO3/Bi2O3, and GO/WO3/Bi2O3 composite) were characterized in terms of surface morphology by scanning electron microscope, elemental mapping by energy-dispersive X-ray, crystalline structure by X-ray diffraction, and functional group identification by Fourier transform infrared spectroscopy. The characterization analysis confirms the successful synthesis of all pristine and composite materials. The optical response of photocatalysts (WO3/Bi2O3) and composites photocatalyst (GO/WO3/Bi2O3) was checked by UV–visible spectroscopy using the Tauc plot method. The considerable reduction in energy bandgap from 2.9 (for WO3/Bi2O3) to 2.2 (for GO/WO3/Bi2O3) suggests that the proposed composite material is not only effective under natural sunlight but also a potential material with improved charge separation. The optimization of influencing parameters was done, and the best degradation efficiency of about 98% was achieved under pH = 9, composite dose = 30 mg per 100 mL, and H2O2 concentration = 13 mM, with the reaction time of 180 min under ambient sunlight. Kinetic studies confirmed that the photocatalytic degradation process followed the 1st-order kinetic model. The response surface methodology (RSM) was employed to analyze the data statistically. [ABSTRACT FROM AUTHOR]

Batch adsorption of chromium metal ions from the aqueous solutions was studied using activated biochar material from Ziziphus jujube seed powder. Using the chemical synthesis technique, the adsorbent material was produced and activated by concentrated sulfuric acid. The characterization of the adsorbent material produced was performed through scanning electron microscopy and Fourier-transform infrared spectroscopy analyses, while the size of the pores was determined using Brunauer-Emmett-Teller isotherm analysis. Batch experiments were used to determine the best parameters for pH, contact duration, dose, ion concentration, temperature, and particle size. Adsorption isotherm studies were performed to verify the adsorption process, and kinetic experiments were performed to determine the nature of chromium ion absorption by the adsorbent. Thermodynamic tests confirmed that the adsorbent's metal absorption is endothermic. 93.27% of chromium ions were desorbed from the wasted adsorbent using 0.3 N HCl. Using activated Ziziphus jujube biochar as an adsorbent, around 99.27% of the chromium ions were adsorbed from the generated synthetic solution. [ABSTRACT FROM AUTHOR]

Benthic microbial fuel cell (BMFC) is the most promising type of bioelectrochemical approach for producing electrons and protons from natural organic waste. In the present work, a single-chamber BMFC was used, containing sago (Cycas revoluta) waste as the organic feed for microorganisms. The local wastewater was supplemented with heavy metal ions (Pb 2+ , Cd 2+ , Cr 3+ , Ni 2+ , Co 2+ , Ag + , and Cu 2+ ) and used as an inoculation source to evaluate the performance of BMFC against the toxic metal remediations. According to the experimental results, the maximum power density obtained was 42.55 mW/m 2 within 25 days of the BMFC operation. The maximum remediation efficiency of the metal ion removal from the wastewater was found to be 99.30% (Ag + ). The conductive pili-type bacteria species (Acinetobacter species, Leucobacter species, Bacillus species, Proteus species. and Klebsiella pneumoniae) were found in the present study during isolation and identification processes. This study's multiple parameter optimization revealed that pH 7 and room temperature is the best condition for optimal performance. Finally, this study included the mechanism, future recommendations, and concluding remarks., (© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)

With the increasing popularity of photocatalytic technology and the highly growing issues of energy scarcity and environmental pollution, there is an increasing interest in extremely efficient photocatalytic systems. The widespread immense attention and applicability of Nb 2 O 5 photocatalysts can be attributed to their multiple benefits, including strong redox potentials, non-toxicity, earth abundance, corrosion resistance, and efficient thermal and chemical stability. However, the large-scale application of Nb 2 O 5 is currently impeded by the barriers of rapid recombination loss of photo-activated electron/hole pairs and the inadequacy of visible light absorption. To overcome these constraints, plentiful design strategies have been directed at modulating the morphology, electronic band structure, and optical properties of Nb 2 O 5 . The current review offers an extensive analysis of Nb 2 O 5 -based photocatalysts, with a particular emphasis on crystallography, synthetic methods, design strategies, and photocatalytic mechanisms. Finally, an outline of future research directions and challenges in developing Nb 2 O 5 -based materials with excellent photocatalytic performance is presented., Competing Interests: Declaration of competing interest The authors declare the following financial interests/personal relationships which may be considered as potential 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., (Copyright © 2023. Published by Elsevier B.V.)

South Asia's coastlines are the most densely inhabited and economically active ecosystems have already begun to shift due to climate change. Over the past century, climate change has contributed to a gradual and considerable rise in sea level, which has eroded shorelines and increased storm-related coastal flooding. The differences in estuary water quality over time, both seasonally and annually, have been efficiently controlled by changes in stream flow. Assessment requires digitized analytical platforms to lower the risk of catastrophes associated with climate change in coastal towns. To predict future changes in an area's vulnerability and waste planning decisions, a prospective investigation requires qualitative and quantitative scenarios. The paper concentrates on the development of a forecasting platform to evaluate the climate change and waste water impacts on the south coastal region of India. Due to the enhancement of Digitization, a multi-model ensemble combined with manifold learning is implemented on the multi-case models influencing the uncertainty probability rate of 23% and can be ignored with desired precaution on the coastal environmental. Because Manifold Learning Analysis results cannot be utilized directly in wastewater management studies because of their inherent biases, a statistical bias correction and meta-feature estimation have been implemented. Within the climate-hydrology modeling chain, the results demonstrate a wide range of expected changes in water resources in some places. Experimental statistics reveal that the forecasted rate of 91.45% will be the better choice to reduce the uncertainty of climatic change and wastewater management., Competing Interests: Declaration of competing interest 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., (Copyright © 2023 Elsevier Inc. All rights reserved.)

Despite the substantial advancements in organic solar cells (OSCs), the best devices still have quite low efficiencies due to less focus on donor molecules. With the intention to present efficient donor materials, seven small donor molecules (T1-T7) were devised from DRTB-T molecule by using end-capped modeling. Newly designed molecules exhibited remarkable improved optoelectronic properties such as less band gap (from 2.00 to 2.23 eV) than DRTB-T having band gap of 2.57 eV. Similarly, a significant improvement in λ max values was noticed in designed molecules in gaseous medium (666 nm-738 nm) and solvent medium (691 nm-776 nm) than DRTB-T having λ max values at 568 nm and 588 nm in gas and solvent phase respectively. Among all molecules, T1 and T3 exhibited significant improvement in optoelectronic properties such as narrow band gap, lower excitation energy, higher λ max values and lower electron reorganization energy as compared to pre-existed DRTB-T molecule. The better functional ability of T1-T7 is also suggested by an improvement in open circuit voltage (Voc) of designed structures (1.62 eV-1.77 eV) as compared to R (1.49 eV) when PC 61 BM is used as an acceptor. So, all our newly derived donors can be employed in the active layer of organic solar cells to manufacture efficient OSCs., Competing Interests: Declaration of competing interest 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., (Copyright © 2023 Elsevier Inc. All rights reserved.)

Biomass waste streams are a possible feedstock for a range of eco-friendly products and a crucial alternative energy source for achieving carbon neutrality; therefore, the efficient management of biomass waste has taken on a greater significance in recent years. Due to its well-comparable physic-chemical properties with fossil diesel, biodiesel is a potential substitute for fossil fuel. This study aimed to synthesize biodiesel from the widely available non-edible seed oil of Sisymbrium irio L. (a member of the Brassicaceae family) via a transesterification procedure over a homemade TiO 2 catalyst. At 1:16 oil to methanol ratio, 93% biodiesel yield was obtained over 20 mg catalyst at 60 °C and 60 min. The ASTM methods were used to analyze the fuel properties. The quantitative and qualitative analysis was performed by FT-IR, GC-MS, and NMR spectroscopy. GC-MS study confirms 16 different types of fatty acids of methyl esters. FT-IR analysis showed important peaks that confirm the successful occurrence of biodiesel. 1 H-NMR and 13 C-NMR showed important peaks for converting triglycerides into corresponding FAMEs. The acid value (0.42 mg KOH/mg/kg), flash point (106 °C), and water content (0.034) of biodiesel are below the specified limit of ASTM D6751 whereas kinetic viscosity (3.72 mm 2 /s), density (0.874 kg/L), cloud point (- 4.3 °C) and pour point (- 9.6 °C) and high heating value (41.62 MJ/kg) fall within the specified range of ASTM D6751 test limit. The Unsaturation degree and oxidative stability of biodiesel are above ASTM D6751 test limit. The physic-chemical properties of the SIB confirm that it is eco-friendly fuel and a competitive source for manufacturing biodiesel on a commercial scale. Furthermore, the SIB is engine friendly and has good fuel efficacy., (© 2023. The Author(s).)

The study investigates the potential of Cupressus sempervirens (EO) as a sustainable and eco-friendly inhibitor of copper corrosion in a 0.5 M sulfuric acid medium. The electrochemical impedance spectroscopy analysis shows that the effectiveness of corrosion inhibition rises with increasing inhibitor concentrations, reaching 94% with the application of 2 g/L of EO, and potentiodynamic polarization (PDP) studies reveal that EO functions as a mixed-type corrosion inhibitor. In addition, the Langmuir adsorption isotherm is an effective descriptor of its adsorption. Scanning electron microscopy/energy-dispersive X-ray spectroscopy, atomic force microscopy surface examination, and contact angle measurement indicate that EO may form a barrier layer on the metal surface. Density functional theory calculations, Monte Carlo simulation models, and the radial distribution function were also used to provide a more detailed understanding of the corrosion protection mechanism. Overall, the findings suggest that Cupressus sempervirens (EO) has the potential to serve as an effective and sustainable corrosion inhibitor for copper in a sulfuric acid medium, contributing to the development of green corrosion inhibitors for environmentally friendly industrial processes., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

Microbial fuel cells (MFCs) seem to have emerged in recent years to degrade the organic pollutants from wastewater. The current research also focused on phenol biodegradation using MFCs. According to the US Environmental Protection Agency (EPA), phenol is a priority pollutant to remediate due to its potential adverse effects on human health. At the same time, the present study focused on the weakness of MFCs, which is the low generation of electrons due to the organic substrate. The present study used rotten rice as an organic substrate to empower the MFC's functional capacity to degrade the phenol while simultaneously generating bioenergy. In 19 days of operation, the phenol degradation efficiency was 70% at a current density of 17.10 mA/m 2 and a voltage of 199 mV. The electrochemical analysis showed that the internal resistance was 312.58 Ω and the maximum specific capacitance value was 0.00020 F/g on day 30, which demonstrated mature biofilm production and its stability throughout the operation. The biofilm study and bacterial identification process revealed that the presence of conductive pili species ( Bacillus genus) are the most dominant on the anode electrode. However, the present study also explained well the oxidation mechanism of rotten rice with phenol degradation. The most critical challenges for future recommendations are also enclosed in a separate section for the research community with concluding remarks.

Al-air battery has been regarded as a promising new energy source. However, the self-corrosion of aluminum anode leads to a loss of battery capacity and a decrease in battery longevity, limiting its commercial applications. Herein, indole-2-carboxylic acid (ICA) has been added to 4 M NaOH as a corrosion inhibitor. Its impact on the self-corrosion of aluminum alloy and the enhancement of the functionality of Al-air batteries at various concentrations have been investigated. X-ray photoelectron spectroscopy (XPS), attenuated total reflection Fourier transform infrared (ATR-FTIR) spectroscopy, atomic force microscopy (AFM), and scanning electron microscopy (SEM) techniques have been used to examine the compositional and morphological alterations of aluminum alloy surfaces. Electrochemical and hydrogen evolution tests showed that indole-2-carboxylic acid is an efficient corrosion inhibitor in alkaline solutions, and its impact grows with concentration. Our findings demonstrated that when the inhibitor concentration is 0.07 M, the inhibition efficiency is 54.0%, the anode utilization rises from 40.2% to 79.9%, the capacity density increases from 1197.6 to 2380.9 mAh g -1 , and the energy density increases from 1469.9 to 2951.8 Wh kg -1 . In addition, theoretical calculations have been performed to support the experimental results.

Bismuth Vanadate (BiVO 4 ) has been synthesized using simple hydrothermal technique while varying the pH of concentrated H 2 SO 4 . With the increase of pH values (from 06 to 10), the morphology of the synthesized material tuned in the form of nano-spheres and cubes in the range from 50 to 60 nm. The lateral affect tuned the bandgap of BiVO 4 from 2.47 eV to 2.50 eV which is significant in the context of present study. It is worth mentioning that desirous bandgap corresponds to the visible spectrum of the solar light being abundantly available and finds many applications in real life. The synthesized nanomaterial BiVO 4 has been characterized through UV-Vis spectroscopy, X-ray diffraction, Scanning electron microscope and energy-dispersive X-ray (EDX) spectroscopy. The synthesized BiVO 4 has been tested as photocatalyst for degradation of industrial pollutant from Leather Field Industry. Said catalyst (BiVO 4 ) successfully degraded the industrial pollutant after 3 h under solar light irradiation. Therefore, the BiVO 4 can be regarded as potential photocatalyst for degradation of industrial waste which is highly needed., 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.)

Bismuth ferrite (BiFeO 3 ) is regarded as an important ABO 3 perovskite in the areas of energy storage and electronics. A high-performance novel MgBiFeO 3 -NC nanomagnetic composite (MBFO-NC) electrode was prepared using a perovskite ABO 3 -inspired method as a supercapacitor for energy storage. The electrochemical behavior of the perovskite BiFeO 3 has been enhanced by magnesium ion doping in the basic aquatic electrolyte as the A-site. H 2 -TPR revealed that the doping of Mg 2+ ions at the Bi 3+ sites minimizes the oxygen vacancy content and improves the electrochemical characteristics of MgBiFeO 3 -NC. Various techniques were used to confirm the phase, structure, surface, and magnetic properties of the MBFO-NC electrode. The prepared sample showed an enhanced mantic performance and specific area with an average nanoparticle size of ∼15 nm. The electrochemical behavior of the three-electrode system was shown by cyclic voltammetry to have a significant specific capacity of 2079.44 F/g at 30 mV/s in 5 M KOH electrolyte. GCD analysis at a 5 A/g current density also showed an enhanced capacity improvement of 2159.88 F/g, which is 3.4× higher than that of pristine BiFeO 3 . At the power density of 5284.83 W/kg, the constructed MBFO-NC//MBFO-NC symmetric cell showed an exceptional energy density of 730.04 W h/kg. The MBFO-NC//MBFO-NC symmetric cell was employed as a direct practical application of the electrode material to entirely brighten the laboratory panel, which had 31 LEDs. This work proposes the utilization of duplicate cell electrodes made of MBFO-NC//MBFO-NC in portable devices for daily use., Competing Interests: The authors declare no competing financial interest., (© 2023 The Authors. Published by American Chemical Society.)

Regulating the transfer pathway of charge carriers in heterostructure photocatalysts is of great importance for selective CO 2 photoreduction. Herein, the charge transfer pathway and in turn the redox potential succeeded to regulate in 2D MoS 2 /1D TiO 2 heterostructure by varying the light wavelength range. Several in situ measurements and experiments confirm that charge transfer follows either an S-scheme mechanism under simulated solar irradiation or a heterojunction approach under visible light illumination, elucidating the switchable property of the MoS 2 /TiO 2 heterostructure. Replacing the simulated sunlight irradiation with the visible light illumination switches the photocatalytic CO 2 reduction product from CO to CH 4. 13 CO 2 isotope labeling confirms that CO 2 is the source of carbon for CH 4 and CO products. The photoelectrochemical H 2 generation further supports the switching property of MoS 2 /TiO 2 . Unlike previous studies, density functional theory calculations are used to investigate the band structure of Van der Waals MoS 2 /TiO 2 S scheme after contact, allowing to propose accurate charge transfer pathways, in which the theoretical results are well matched with the experimental results. This work opens the opportunity to develop photocatalysts with switchable charge transport and tunable redox potential for selective artificial photosynthesis., (© 2022 The Authors. Small Methods published by Wiley-VCH GmbH.)

The hydrothermal dissolution-recrystallization process is a key step in the crystal structure of titania-based nanotubes and their composition. This work systematically studies the hydrothermal conditions for directly synthesizing anatase TiO 2 nanotubes (ATNTs), which have not been deeply discussed elsewhere. It has been well-known that ATNTs can be synthesized by the calcination of titanate nanotubes. Herein, we found the ATNTs can be directly synthesized by optimizing the reaction temperature and time rather than calcination of titanate nanotubes, where at each temperature, there is a range of reaction times in which ATNTs can be prepared. The effect of NaOH/TiO 2 ratio and starting materials was explored, and it was found that ATNTs can be prepared only if the precursor is anatase TiO 2 , using rutile TiO 2 leads to forming titanate nanotubes. As a result, ATNTs produced directly without calcination have excellent photocatalytic CO 2 reduction than titanate nanotubes and ATNTs prepared by titanate calcination., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)

In this research work, four new molecules from the π-A-π-D-π-A-π type reference molecule "DBS-2PP", were designed for their potential application in organic solar cells by adding peripheral A 2 acceptors to the reference. Under density functional theory, a comprehensive theoretical investigation was conducted to examine the structural geometries, along with the optical and photovoltaic parameters; comprising frontier molecular orbitals, density of states, light-harvesting effectiveness, excitation, binding, and reorganizational energies, molar absorption coefficient, dipole moment, as well as transition density matrix of all the molecules under study. In addition, some photo-voltaic characteristics (open circuit photo-voltage and fill factor) were also studied for these molecules. Although all the developed compounds (D1-D4) surpassed the reference molecule in the attributes mentioned above, D4 proved to be the best. D4 possessed the narrowest band-gap, as well as the highest absorption maxima and dipole moment of all the molecules in both the evaluated phases. Moreover, with PC 61 BM as the acceptor, D4 showed the maximum V OC and FF values. Furthermore, while D3 had the greatest hole mobility owing to its lowest value of hole reorganization energy, D4 exhibited the maximum electron mobility due to its lowermost value of electron reorganization energy. Overall, all the chromophores proposed in this study showed outstanding structural, optical, and photovoltaic features. Considering this, organic solar cell fabrication can be improved by using these newly derived donors at the donor-acceptor interfaces., Competing Interests: The authors declare no conflict of interest., (This journal is © The Royal Society of Chemistry.)

A novel double-open-cubane (NNCO) 6 Co 4 Cl 2 cluster with a Co 4 O 6 core was made available under aqua-ultrasonic open atmosphere conditions for the first time. The ultrasonic clusterization of the (3,5-dimethyl-1 H -pyrazol-1-yl)methanol (NNCOH) ligand with CoCl 2 ·6H 2 O salts in ethanol yielded a high-purity and high-yield cluster product. Energy-dispersive X-ray (EDX), Fourier transform infrared (FT-IR), and ultraviolet (UV)-visible techniques were used to elucidate the clusterization process. The double-open-Co 4 O 6 cubane structure of the (NNCO) 6 Co 4 Cl 2 cluster was solved by synchrotron single-crystal X-ray diffraction (SXRD) and supported by density functional theory (DFT) optimization and thermogravimetric/differential TG (TG/DTG) measurements; moreover, the DFT structural parameters correlated with the ones determined by SXRD. Molecular electrostatic potential (MEP), Mulliken atomic charge/natural population analysis (MAC/NPA), highest occupied molecular orbital/lowest unoccupied molecular orbital (HOMO/LUMO), density of states (DOS), and GRD quantum analyses were computed at the DFT/B3LYP/6-311G(d,p) theory level. The thermal behavior of the cluster was characterized to support the formation of the Co 4 O 6 core as a stable final product. The catalytic property of the (NNCO) 6 Co 4 Cl 2 cluster was predestined for the oxidation process of 3,5-DTBC diol (3,5-di- tert -butylbenzene-1,2-diol) to 3,5-DTBQ dione (3,5-di- tert -butylcyclohexa-3,5-diene-1,2-dione)., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)

Thiophene derivatives, namely ( E )-thiophene-2-carbaldehyde oxime (OXM) and ( E )-5-(thiophen-2-yl)-1 H -tetrazole (TET), were synthesized and characterized via 1 H and 13 C NMR. Furthermore, their inhibitory property for AA2024-T3 in 1 M HCl solution was investigated via electrochemical impedance spectroscopy and potentiodynamic polarization at 293 K, together with DFT/B3LYP-based calculations. Numerous global and local descriptors of reactivity such as EHOMO, ELUMO, energy gap, electronegativity ( χ ), and frontier molecular orbital repartitions were investigated to describe the reactivity of each molecule. Alternatively, Monte Carlo simulations were performed under the solvation condition on the Al (111) surface to understand the adsorption behavior of the as-studied inhibitors deeply. The inhibition efficiency increased with an increase in the inhibitor concentration, achieving maximum values of 94.0% and 96% at 10 η M, respectively. The polarization curves showed that the examined compounds act as mixed-type inhibitors. In addition, the adsorption of these compounds obeyed the Al Awady, Flory-Huggins and Temkin isotherms. The surface characterization analysis -3 M, respectively. The polarization curves showed that the examined compounds act as mixed-type inhibitors. In addition, the adsorption of these compounds obeyed the Al Awady, Flory-Huggins and Temkin isotherms. The surface characterization analysis via SEM/EDX confirmed the presence of a barrier layer covering the aluminum surface. The experimental inhibition efficiencies were correlated with global descriptors, which confirmed that this theoretical study is useful for the protection of aluminum alloy metal in an acidic medium., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)

TiO 2 , ZnO, and SnO 2 metal oxides were synthesized by the sol-gel method and heterojunctions were fabricated by combining TiO 2 with either ZnO or SnO 2 in a 1:1 ratio using mechanochemical ball milling process. The ball milling process promotes phase transition of TiO 2 from anatase to rutile and yields ternary heterojunction of the type TiO 2 (A)/TiO 2 (R)/ZnO and TiO 2 (A)/TiO 2 (R)/SnO 2 (A-anatase and R-rutile). These ternary heterojunctions were characterized by various analytical techniques and its photocatalytic efficiency is evaluated using 4-Chloro Phenol as a model compound under UV and solar light. The enhanced catalytic activity of TiO 2 (A)/TiO 2 (R)/ZnO heterojunction is attributed to the formation of Ti 3+ -V o defect states which leads to the efficient charge carrier separation. During the ball milling process severe crystal deformation takes place in TiO 2 and ZnO lattices by creating crystal lattice distortion which leads to the formation of defects due to valency mismatch between Ti 4+ and Zn 2+ . A mechanistic pathway is proposed for the enhanced photocatalytic activity of the ternary heterojunctions., (Copyright © 2021 Elsevier Inc. All rights reserved.)

The diversity of natural phytochemicals represents an unlimited source for discovery and development of new drugs. Ochradenus arabicus, (family: Resedaceae) a notable medicinal plant displays a high content of flavonoid glycosides. This study investigates a possible preventative role of zinc nanoparticles biosynthesized by O. arabicus leaf extracts (OAZnO NPs) in limiting genotoxicity and cytotoxicity caused by indole acetic acid (IAA) in laboratory mice. ZnO NPs were synthesized using O. arabicus leaf extracts and characterized with UV-visible spectroscopy, scanning electron microscopy (SEM) and X-Ray diffraction (XRD). The mice were randomly distributed into the following six groups: control, OAZnO NPs treated (10 mg/kg BW), IAA treated (50 mg/kg BW); simultaneous treatment, pre-treatment, and post-treatment. Reactive oxygen species (ROS), DNA damage, chromosome aberration, and apoptosis were analyzed as toxicity endpoints. IAA exposure significantly induced production of ROS, DNA damage, apoptosis, chromosome aberrations, and micronuclei. Pre-, post-, and simultaneous treatment with OAZnO NPs ameliorated the damage caused by IAA exposure. Exposure to OAZnO NPs alone caused no toxicity for any endpoint based on comparison to controls. This study demonstrated that IAA-induced cytotoxic damage in mice could be ameliorated by treatment with OAZnO NPs. These findings require additional verification in mechanistic and in vitro studies., 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., (© 2021 The Author(s).)

Twelve heterocyclic compounds were prepared using the condensation of hydroxymethanol pyrazole derivatives with different primary aminesas example 2-aminothiazole and 1-aminobenzotriazole to have a diverse productin good yield up to 97%. Those ligands were tested against Fusarium oxysporum f. sp. Albedinis fungi (BAYOUD Disease) with IC 50  = 25.6-33.2 µg/ml. After experiments, theoretical investigations were done as DFT study to know the ligands molecular reactivity and the-ligandprotein- docking study to know the possible binding between the prepared ligands with two biological targets: FGB1 (Fusarium oxysporum Guanine nucleotide-binding protein beta subunitprimary amino acid sequence) and Fophy (Fusarium oxysporum phytase domain enzyme). Of all the obtained results, the experimental ones were well correlated with the theoretical with the most common thing between those compounds is (N δ- -N δ+ ) which is the antifungal pharmacophore as proposed pincers for Foa inhibition. From docking studies over FGB1 and Fophy, the ligand 9 has the best binding energy of -6.4872 kcal/mol in FGB1 active site and -5.5282 kcal/mol in Fophy active site, but better correlation with Fophy than FGB1 which is followed by PLIF graph to get that Arg116, Arg120 and Lys336 are the vital amino acids of fophy protein based the study over the chosen active site., (Copyright © 2021. Published by Elsevier Inc.)

With the ever-increasing demand of plastics in the world and their consequent disastrous effects on environment, a suitable environmental-friendly substitute like bioplastics/biodegradable plastics is the need time. This study centers on green-production of a variety of bioplastic samples from (1) banana peel starch (BPP) and (2) a composite of banana peel starch, cornstarch and rice starch (COM) with varying amounts of potato peel powder and wood dust powder as fillers, respectively. Two different plasticizers - Glycerol and Sorbitol - have been utilized separately and in a 1:1 combination. A total of 12 samples of each of two types of bioplastics were made using multiple amounts and combinations of the fillers and plasticizers, to test the differences in the physical and chemical characteristics (moisture content, absorption of water, solubility in water, solubility in alcohol, biodegradation in soil, tensile strength, Young's modulus and FT-IR) of the produced samples due to their different compositions. The differences in the properties of the bioplastic samples produced make them suitable for usage in many different applications. All 24 of the samples produced were synthesized using natural and environmentally safe raw material and showed biodegradation, thus proving to be a good alternative to the conventional plastics., 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., (© 2020 The Author(s).)

Present study was designed to obtain estimation about ground water quality of Bhimber, Azad Jammu and Kashmir (AJK), Pakistan. A total of 12 water samples were collected from different localities of study area to analyze for various physicochemical and biological parameters i.e. namely temperature, pH, turbidity, color, odor, taste, electric conductivity (EC), total dissolved solids (TDS), total hardness (Calcium + Magnesium), chloride, arsenic, phosphate, lead, ammonium ion, nitrite, Fecal coliform and Escherichia coli. Results exposed that all ground water samples of study area were grossly contaminated with pathogenic microorganisms like E. coli and Fecal coliform except one water sample that was obtained from community filter plant Samahni Chowk site. Besides it, values of some physicochemical water quality determining parameters also deviated from recommended limits of World Health Organization (WHO). Chloride ion concentration was little below the prescribed limits in almost all water samples. It has been proven that consumption of un-safe drinking water is one of the major cause of prevalence of water borne diseases like diarrhea, gastroenteritis, typhoid fever and malaria etc. in study area. Community water supply and sanitation projects should be encouraged ; government should provide filter plants in all regions of the country so that people could have easy approach to safe drinking water., Competing Interests: The authors declared that there is no conflict of interest., (© 2020 Published by Elsevier B.V. on behalf of King Saud University.)

Cancer of the lungs and thyroid is particularly difficult to manage and treat. Notably, selpercatinib has recently been suggested as an effective drug to combat these diseases. The entire world is currently tackling the pandemic caused by the SARS-CoV-19 virus. Numerous pharmaceuticals have been evaluated for the management of the disease caused by SARS-CoV-19 (i.e., COVID-19). In this study, selpercatinib was proposed as a potential inhibitor of different SARS-CoV-19 proteins. Several intriguing effects of the molecule were found during the conducted computational investigations. Selpercatinib could effectively act as a proton sponge and exhibited high proton affinity in solution. Moreover, it was able to form complexes with metal ions in aqueous solutions. Specifically, the compound displayed high affinity towards zinc ions, which are important for the prevention of virus multiplication inside human cells. However, due to their charge, zinc ions are not able to pass the lipid bilayer and enter the cell. Thus, it was determined that selpercatinib could act as an ionophore, effectively transporting active zinc ions into cells. Furthermore, various quantum mechanical analyses, including energy studies, evaluation of the reactivity parameters, examination of the electron localisation and delocalisation properties, as well as assessment of the nonlinear optical (NLO) properties and information entropy, were conducted herein. The performed docking studies (docking scores -9.3169, -9.1002, -8.1853 and -8.1222 kcal mol -1 ) demonstrated that selpercatinib strongly bound with four isolated SARS-CoV-2 proteins., Competing Interests: Authors declare no conflicts of interest., (© 2020 Elsevier B.V. All rights reserved.)

Ripretinib is a recently developed drug for the treatment of adults with advanced gastrointestinal stromal tumors. This paper reports an attempt to study this molecule by electronic modeling and molecular mechanics to determine its composition and other specific chemical features via the density-functional theory (DFT), thereby affording sufficient information on the electronic properties and descriptors that can enable the estimation of its molecular bioactivity. We explored most of the physico-chemical properties of the molecule, as well as its stabilization, via the studies of the natural bond orbitals and noncovalent interactions. The electronic excitation, which is a time-dependent process, was examined by the time-dependent DFT with a CAM-B3LYP functional. The molecular docking study indicated that Ripretinib strongly docks with three known novel severe acute respiratory syndrome coronavirus 2 (SARS-n-CoV-2) proteins with a reasonably good docking score., Competing Interests: Authors declare no conflicts of interest., (© 2020 Elsevier B.V. All rights reserved.)

Aim: The synthesis of seven new antioxidant agents based on the combination of thiazole, pyridine, triazole and pyrazole moieties. The studies of their antioxidant activity using DPPH reduction method. The DFT analysis of the 7 ligands. The docking study was also investigated. The better binding affinity with α-cyclodextrin as best drug delivery system., Background: The screening of new antioxidant compounds and find the good mechanism for binding sites, with correlating between experience and computer theory., Objectives: The DFT analysis of the 7 synthesized ligands.The docking study was also investigated by using the amino acids Ala167 and Arg172. The better binding affinity with α-cyclodextrin as best drug delivery system., Methods: The studies of their antioxidant activity using DPPH reduction method., Results: Chemistry: synthesis of 7 ligands by condensation reaction with 89% yield. Antioxidant activities using DPPH reduction with a good value IC50=13.05 ± 3.73 μg/ml. Using DFT (EHOMO and ELUMO) and Docking APX with the amino acids Ala167 and Arg172 compared to the ascorbic acid. Correlation between all these properties. α-cyclodextrin as best drug delivery system (better binding affinity than caffeic acid)., Conclusion: For the drug delivery study, The ACD is best system for all the compounds due to the smallest cavity size which makes the binding affinities favorable and possible to prepare prospective nano-antioxidants., (Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.net.)

The exo ⇔ endo isomerization of 2,5-dimethoxybenzaldehyde was theoretically studied by density functional theory (DFT) to examine its favored conformers via sp 2 -sp 2 single rotation. Both isomers were docked against 1BNA DNA to elucidate their binding ability, and the DFT-computed structural parameters results were matched with the X-ray diffraction (XRD) crystallographic parameters. XRD analysis showed that the exo -isomer was structurally favored and was also considered as the kinetically preferred isomer, while several hydrogen-bonding interactions detected in the crystal lattice by XRD were in good agreement with the Hirshfeld surface analysis calculations. The molecular electrostatic potential, Mulliken and natural population analysis charges, frontier molecular orbitals (HOMO/LUMO), and global reactivity descriptors quantum parameters were also determined at the B3LYP/6-311G(d,p) level of theory. The computed electronic calculations, i.e., TD-SCF/DFT, B3LYP-IR, NMR-DB, and GIAO-NMR, were compared to the experimental UV-Vis., optical energy gap, FTIR, and 1 H-NMR, respectively. The thermal behavior of 2,5-dimethoxybenzaldehyde was also evaluated in an open atmosphere by a thermogravimetric-derivative thermogravimetric analysis, indicating its stability up to 95 °C.

Twelve recent compounds, incorporating several heterocyclic moieties such as pyrazole, thiazole, triazole, and benzotriazole, made in excellent yield up to 37-99.6%. They were tested against Fusarium oxysporum f . sp. albedinis fungi (Bayoud disease), where the best results are for compounds 2 , 4 , and 5 with IC 50 = 18.8-54.4 μg/mL. Density functional theory (DFT) study presented their molecular reactivity, while the docking simulations to describe the synergies between the trained compounds of dataset containing all the tested compounds (57 molecules) and F. oxysporum phytase domain (Fophy) enzyme as biological target. By comparing the results of the docking studies for the Fophy protein, it is found that compound 5 has the best affinity followed by compounds 2 and 4 , so there is good agreement with the experimental results where their IC 50 values are in the following order: 74.28 ( 5 ) < 150 ( 2 ) < 214.10 ( 4 ), using Blind docking/virtual screening of the homology modeled protein and two different tools as Autodock Vina and Dockthor web tool that gave us predicted sites for further antifungal drug design., 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 © 2020 Kaddouri, Abrigach, Ouahhoud, Benabbes, El Kodadi, Alsalme, Al-Zaqri, Warad and Touzani.)

A new double-open-cubane core Cd(II)-O-Cu(II) bimetallic ligand mixed cluster of type [Cl 2 Cu 4 Cd 2 (NNO) 6 (NN) 2 (NO 3 ) 2 ].CH 3 CN was made available in EtOH/CH 3 CN solution. The 1-hydroxymethyl-3,5-dimethylpyrazole (NNOH) and 3,5-dimethylpyrazole (NNH) act as N,O-polydentate anion ligands in coordinating the Cu(II) and Cd(II) centers. The structure of the cluster in the solid state was proved by XRD study and confirmed in the liquid state by UV-vis analysis. The XRD result supported the construction of two octahedral and one square pyramid geometries types around the four Cu(II) centers and only octahedral geometry around Cd(II) two centers. Interestingly, NNOH ligand acts as a tetra-µ 3 -oxo and tri-µ 2 -oxo ligand; meanwhile, the N-N in NNH acts as classical bidentate anion/neutral ligands. The interactions in the lattice were detected experimentally by the XRD-packing result and computed via Hirschfeld surface analysis (HSA). The UV-vis., FT-IR and Energy Dispersive X-ray (EDX), supported the desired double-open cubane cluster composition. The oxidation potential of the desired cluster was evaluated using a 3,5-DTB-catechol 3,5-DTB-quinone as a catecholase model reaction.

Herein, a facile green synthesis route was reported for the synthesis of Ag-ZnO nanocomposites using potato residue by simple and cost effective combustion route and investigated the photocatalytic degradation of methylene blue (MB) dye. In the preparation potato extract functioned as a biogenic reducing as well as stabilizing agent for the reduction of Ag + , thus eliminating the need for conventional reducing/stabilizing agents. Ag-ZnO nanocomposites with different Ag mass fractions ranging from 2 to 10% were characterized by using XRD, FT-IR, XPS, SEM, TEM, and UV-Vis spectroscopy. XRD analysis revealed that the as prepared Ag-ZnO nanocomposites possessed high crystallinity with hexagonal wurtzite structure. TEM and SEM images showed that the Ag-ZnO nanocomposites in size ranging from 15 to 25 nm have been obtained, and the particle size was found to increase with the increase in percentage of Ag. FTIR results confirmed the characteristics band of ZnO along with the Ag bands. XPS analysis revealed a pair of doublet with peaks corresponding to Ag and a singlet with peaks corresponding to ZnO. With the increase of concentration of Ag in ZnO, the intensity of NBE emission in the PL spectra was observed to be decrease, resulted to the high photocatalytic activity. Photocatalytic properties of Ag-ZnO nanocomposites evaluated against the MB dye under visible-light irradiation showed superior photodegradation of ~ 96% within 80 min for 2% Ag-ZnO nanocomposites. The apparent reaction rate constant for 2% Ag-ZnO nanocomposites was higher than that of other nanocomposites, which proved to be the best photocatalyst for the maximum degradation of MB. Furthermore, various functional parameters such as dosing, reaction medium, concentration variation were performed on it for better understanding. The enhancement in photocatalytic degradation might be due to the presence of Ag nanoparticles on the surface of ZnO by minimizing the recombination of photo induced charge carriers in the nanocomposites.

HER-2 type breast cancer is one of the most aggressive malignancies found in women. Tucatinib is recently developed and approved as a potential medicine to fight this disease. In this manuscript, we present the gross structural features of this compound and its reactivity and wave function properties using computational simulations. Density functional theory was used to optimise the ground state geometry of the molecule and molecular docking was used to predict biological activity. As the electrons interact with electromagnetic radiations, electronic excitations between different energy levels are analysed in detail using time-dependent density functional theory. Various intermolecular and intermolecular interactions are analysed and reaction sites for attacking electrophiles and nucleophiles identified. Information entropy calculations show that the compound is inherently stable. Docking with COVID-19 proteins show docking score of - 9.42, - 8.93, - 8.45 and - 8.32 kcal/mol respectively indicating high interaction between the drug and proteins. Hence, this is an ideal candidate to study repurposing of existing drugs to combat the pandemic.

Melatonin is a natural hormone from the pineal gland that regulates the sleep-wake cycle. We examined the structure and physico-chemical properties of melatonin using electronic structure methods and molecular-mechanics tools. Density functional theory (DFT) was used to optimise the ground-state geometry of the molecule from frontier molecular orbitals, which were analysed using the B3LYP functional. As its electrons interacted with electromagnetic radiation, electronic excitations between different energy levels were analysed in detail using time-dependent DFT with CAM-B3LYP orbitals. The results provide a wealth of information about melatonin's electronic properties, which will enable the prediction of its bioactivity. Molecular docking studies predict the biological activity of the molecules against the coronavirus2 protein. Excellent docking scores of -7.28, -7.20, and -7.06 kcal/mol indicate that melatonin can help to defend against the viral load in vulnerable populations. Hence it can be investigated as a candidate drug for the management of COVID., 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., (© 2020 Elsevier B.V. All rights reserved.)

Nickel(ii)dibenzotetramethyltetraaza[14]annulene complex (Nitmtaa) was synthetized and immobilized on post amino-functionalized SBA-15 (N-SBA-15) to obtain a stable and reusable nanocatalyst named as Nitmtaa@N-SBA-15. Here (3-aminopropyl)triethoxysilane (APTES) was first grafted on the surface SBA-15, then Nitmtaa was added and coordinated on the silica surface via APTES amine groups. The structure and morphology, and thermal stability of the prepared nanocatalyst was investigated using SEM, HR-TEM, BET, FT-IR, powder XRD, and TGA. HR-TEM and XRD results revealed a high dispersion of Nitmtaa on the SBA-15 surface. The catalytic activity of this nanocatalyst was evaluated in the epoxidation of styrene, under ambient conditions, using meta -chloroperoxybenzoic acid ( m -CPBA) as the oxygen donor. This nanocatalyst showed an immediate and quantitative epoxidation of styrene with high turn-over-frequency ∼31.58 s -1 . Moreover, the superior catalytic activity and high stability of Nitmtaa@N-SBA-15 could be maintained after four successive cycles. A possible reaction mechanism is also proposed., Competing Interests: There are no conflicts to declare., (This journal is © The Royal Society of Chemistry.)

A new N 3 S 2 pentadentate Schiff base ligand derived from 5-bromothiophene-2-carbaldehyde, ( E )- N 1-((5-bromothiophen-2-yl)methylene)- N 2-(2-(( E )-((5-bromothiophen-2-yl)-methylene amino) ethyl ethane-1,2-diamine, is prepared. The ligand and its complexes are subjected to extensive physical and theoretical analyses and the results are consistent with their predicted compositions. Dicationic Cu(ii) complexes ([CuN 3 S 2 ]X 2 ) with a coordination number of 5 are proposed on the basis of the spectral data with N 3 S 2 serving as a pentadentate ligand. The prepared complexes display a square pyramidal geometry around the Cu(ii) center. TG shows different thermal behavior for the N 3 S 2 ligand and its complexes. Solvatochromism of the complexes is promoted by the polarity of the solvent used. A one-electron transfer Cu(ii)/Cu(i) reversible redox reaction is promoted by CV. SEM and EDS of the free ligand and its complexes support the morphology and composition changes observed upon the complexation of Cu(ii). As an outstanding goal to develop anticancer new metal chemotherapy, preliminary studies of the binding of the desired complexes with DNA were carried out, as it is through judging the strength of interactions that a future drug can be designed and synthesized. The viscosity and absorption results obtained for complex 1 indicated its enhanced CT-DNA binding properties as compared to those of complex 2 with K b values of 3.2 × 10 5 and 2.5 × 10 5 M -1 , respectively., Competing Interests: The authors declare no conflict of interest., (This journal is © The Royal Society of Chemistry.)

Three new tetradentate NNNS Schiff bases ( L1 - L3 ) derived from 2-(piperidin-4-yl)ethanamine were prepared in high yields. UV-Visible and FTIR spectroscopy were used to monitor the dehydration reaction between 2-(piperidin-4-yl)ethanamine and the corresponding aldehydes. Structures of the derived Schiff bases were deduced by 1 H and 13 C NMR, FTIR, UV-Vis, MS, EA, EDS, and TG-derived physical measurements. DFT/B3LYP theoretical calculations for optimization, TD-DFT, frequency, Molecular Electrostatic Potential (MEP), and highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) / were performed for L2 . The in vitro antimicrobial activities of the three Schiff bases were evaluated against several types of bacteria by disk diffusion test using Gentamicin as the standard antibiotic. Schiff bases revealed good antioxidant activity by the DPPH method, and the IC 50 values were compared to the Trolox standard. Pancreatic porcine lipase inhibition assay of the synthesized compounds revealed promising activity as compared to the Orlistat reference.

Cactus pear peel as agricultural waste containing arabinogalactan and pectin was thermally treated at 300 °C for 4 h and the resultant carbonized material was applied as adsorbent for the removal of methylene blue dye as a model cationic dye. The prepared adsorbent was characterized by means FTIR for structural characterization, N 2 physisoprtion measurements for texture properties, SEM and EDAX for morphological and elemental analysis. The characterization results clearly show that the prepared material is porous with several -OH and CO terminals. The point of zero charge was found to be 7 as detected by batch equilibrium method. The adsorption process was optimized in terms of pH values, contact time, initial dye concentration and temperature. The kinetic study indicated that the pseudo-second-order model can perfectly describe the investigated adsorption process; moreover, the equilibrium results were best fitted by Freundlich model. Furthermore, at pH 8.0, the adsorption capacity was achieved to the maximum value of methylene blue as 102 mg/g. Thermodynamic investigation showed that the adsorption process is spontaneous, endothermic in nature with higher entropy, while the activation energy calculations indicated a physisorption process. The obtained results showed the high potential of the bio-based adsorbent for removal of methylene blue from wastewater., (Copyright © 2019 Elsevier B.V. All rights reserved.)

The asymmetric unit of the title compound, C 23 H 28 O 4 , comprises two half-mol-ecules, with the other half of each mol-ecule being completed by the application of twofold rotation symmetry. The two completed mol-ecules both have a V-shaped appearance but differ in their conformations. In the crystal, each independent mol-ecule forms chains extending parallel to the b axis with its symmetry-related counterparts through C-H⋯π(ring) inter-actions. Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (65.4%), H⋯C/C⋯H (21.8%) and H⋯O/O⋯H (12.3%) inter-actions. Optimized structures using density functional theory (DFT) at the B3LYP/6-311 G(d,p) level are compared with the experimentally determined mol-ecular structures in the solid state. The HOMO-LUMO behaviour was elucidated to determine the energy gap., (© Taia et al. 2020.)

Thiophene-2-carbohydrazide as a novel small-molecule amide tautomer has been synthesized with an acceptable yield under microwave radiation (MW) conditions. The amide imidic thiophene-2-carbohydrazide prototropic tautomerization via single proton intramigration was computed using the DFT B3LYP/6-311G(d,p) level of theory. The endo -isomer amide structure of thiophene-2-carbohydrazide was proved by XRD and is considered to be the kinetically favored isomer. The DFT-structure parameters were compared to their corresponding XRD-experimental parameters. Several H-bond interactions were detected in the crystal lattice experimentally using the XRD-packing model then correlated to MEP and HSA calculations. The manual and calculated electronic parameters such as, frontier molecular orbital energies, excitation energy, absorption, dipole moment, DOS, GRD quantum parameters and TD-SCF/B3LYP were DFT computed. The thiophene-2-carbohydrazide isomers together with their prototropic ( E )/( Z )-thiophene-2-carbohydrazonic acid tautomers were docked against 1BNA DNA. FWO and KAS isoconversional kinetic methods were applied, and the thermal behavior and estimated E a - α relations were determined., Competing Interests: The authors declare that they have no conflicts of interest., (This journal is © The Royal Society of Chemistry.)

Benefiting from the rich redox chemistry, high electrical conductivity and synergistic effect from two metal ions, the binary metal sulphides received tremendous attention in various applications. As a result, the MoS 2 -RuS 2 nanomaterial was synthesized through the simple one-pot hydrothermal technique. The electrocatalytic activity of the as-synthesized nanomaterial was exploited towards the electrochemical detection of antibiotic drug sulphadiazine (SDZ). The electrocatalytic oxidation of the SDZ exhibited lowest anodic peak potential and ehanced anodic peak current rather than other modified electrodes. Notably, an excellent electrochemical performance with very lowest limit of detection (LOD) of 0.004 μM, appreciable linear range from 0.01 μM to 598.7 μM and high sensitivity (2.333 μA μM -1  cm -2 ) was obtained at MoS 2 -RuS 2 modified electrode. Moreover, well anti-interfering property, good operational stability, repeatability and reproducibility was achieved. Facinatingly, the practicability of the modified electrode demonstrated in milk and human serum samples., (Copyright © 2019 Elsevier B.V. All rights reserved.)

We have developed a graphitic carbon nitride covered vanadium oxide nanocomposite (V 2 O 5 @g-C 3 N 4 ) by a simple sonochemical approach (50 kHz and 150 W/cm 2 ). Furthermore, the morphology and chemical composition of the V 2 O 5 @g-C 3 N 4 nanocomposite was carried out by X-rays diffractometry (XRD), transmission electron microscopy (TEM) and electrochemical impedance spectroscopy (EIS). Furthermore, the V 2 O 5 @g-C 3 N 4 nanocomposite modified electrode was investigate electrochemical behavior of the anticancer drug. Compared with bare SPCE, V 2 O 5 /SPCE and g-C 3 N 4 /SPCE, V 2 O 5 @g-C 3 N 4 modified SPCE showed highest current response towards anti-cancer drug (methotrexate). Furthermore, the modified sensor exhibits with a sharp peaks and wide linear range (0.025-273.15 μM) by using DPV with the sensitivity of 7.122 μA μM -1  cm -2 . Notably, we have achieved a nanomolar detection limit (13.26 nM) for the DPV detection of methotrexate. Further, the practicability of the V 2 O 5 @g-C 3 N 4 nanocomposite modified sensor can be used for real time sensing of methotrexate in drug and blood serum samples with good recover ranges. It has potential applications in routine analysis with high specificity, excellent reproducibility and good stability., (Copyright © 2019 Elsevier B.V. All rights reserved.)

Novel hybrid xerogel materials were synthesized by a sol-gel procedure. n-octadecyltriethoxysilane was co-condensed with and without different cross-linkers using Q(0) and T(0) mono-functionalized organosilanes in the presence of n-hexadecylamine with different hydroxyl silica functional groups at the surface. These polymer networks have shown new properties, for example, a high degree of cross-linking and hydrolysis. Two different synthesis steps were carried out: simple self-assembly followed by sol-gel transition and precipitation of homogenous sols. Due to the lack of solubility of these materials, the compositions of the new materials were determined by infrared spectroscopy, (13)C and (29)Si CP/MAS NMR spectroscopy and scanning electron microscopy.