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New N-heterocyclic compounds with a 1,3,5 triazine core were synthesized by a nucleophilic substitution reaction.

In the current study, the drug carrier efficiency of graphyne (GRP) for the transfer of the hesperetin (HPT) drug is evaluated for the first time.

Chalcogenide nanoparticles and their morphologies have contributed to the most prominent nano-chemistry field under their ease of fabrication and assorted appositeness. Herein, we demonstrate the two antithetic pathways viz., single source (S-S) and multisource (M-S) precursors to fabricate nanomaterial. The motive of the stated research work was to identify any alteration in morphologies of the resulting product by shifting the fabrication pathways. Wherefore, to deduct the results, photocatalytic activity (covered by full-spectrum versus four contrasting dyes) and battery application (electrochemical discharge/charge at voltage limits of 0.01 – 3.0 V against Li/Li + ) of both materials have been executed. The nanomaterial gathered from the S-S protocol has an immense exterior area that acknowledges the photocatalytic activity rather than the product obtained from the M-S protocol.

In the current study, the drug carrier efficiency of graphyne (GRP) for the transfer of the hesperetin (HPT) drug is evaluated for the first time. The GRP efficacy as a carrier is investigated using the density functional theory (DFT) technique to calculate various physiochemical characteristics such as dipole moment, bandgap, and chemical reactivity-descriptors for HPT, GRP and HPT@GRP complex. The non-covalent-interaction (NCI) plot indicated that GRP and HPT have weak interaction force, which is fundamental for the drug's noticeable offloading from the GRP carrier at its target location. According to frontier molecular orbital analysis, the highest occupied molecular orbital (HOMO) of HPT distributes the charge to the GRP, the lowest unoccupied molecular orbital (LUMO) during excitation. Charge transfer is further supported by charge-decomposition-analysis, which interprets the extensive overlap between HPT and GRP orbitals. In the case of the gas phase, the

This research study addresses the computational simulations of optical and nonlinear optical (NLO) characteristics of silver (Ag) cluster doped graphyne (GY) complexes. By precisely following DFT and TD-DFT hypothetical computations, in-depth characterization of GY@Ag

Four new Donor-Acceptor (D-A) type oligothiophenes based structures (C1–C4) were designed by substituting different acceptors moieties around tetrahedral silicon core to simulate their photovoltaic properties. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) quantum analysis were carried out to reconnoiter various parameters of solar cells. A comparative analysis has conducted between designed structures and reference molecule R to conclude our simulated results. Among all the structures, C2 has displayed highest absorption values (380 nm) with red shift and minimum band gap (ΔH-L) of 4.11 eV in dichloromethane at DFT-CAM-B3LYP/6-31G (d,p) using IEFPCM model. The C2 has also shown the lowest values of electron reorganization energy (λe = 0.018eV) and hole reorganization energy (λh = 0.015eV) therefore, could be suggested for use in organic solar cells because of its most noteworthy charge carrier mobilities. Again, C2 has the different trend in TDM graph because the electron density is present in the lower right part of core unit and in the acceptor moiety due to high electron affinities of end capped acceptor having cyanide groups.

The electrical and optical properties of superalkali (OLi3) and superhalogen (MgF3) doped boron nitride nanocage are investigated. Superalkali and superhalogen are doped physically and substitutionally with boron nitride and its geometrical and optoelectronic properties are analyzed and compared systematically. In the doped nanocage of boron nitride, the linear optical polarizability and nonlinear optical hyperpolarizability increases to a greater extent. The increasing trend of the hyperpolarizability in the nanocage of metal-doped boron nitride depends on the atomicity of superhalogen and superalkali metal. The energy bandgap of HOMO-LUMO also decreases due to the injection of new energy levels in all the doped compounds of boron nitride near the Fermi level. Among different combinations, MgF3 and OLi3 doped with B12N10 found the most reliable combination with enhanced linear and nonlinear optical polarizability. The current clue gives wide applications for boron nitride nanocage in electrical instruments and devices that play an important role in the designing of efficient nonlinear optical materials.

To improve the quantum efficiency and device performance of OSCs, four new BDTS-2DPP based donor molecules were designed, flanked with variable non-fullerene end-capped acceptor units namely, 2-methylenemalanonitrile (BDTS1), methyl 2-cyanoacrylate (BDTS2), 2-(5,6-difluoro-2-methylene-3-oxo-2,3-dihydroinden-1-ylidene)malononitrile (BDTS3), and 3-methyl-5-methylene-2-thioxothiazolidin-4-one (BDTS4). A detailed computational study was carried out on designed molecules using DFT and TD-DFT to examine their optoelectronic properties. Optical parameters such as maximum absorption, dipole moments, excitation energies, etc. were recorded at excited optimized states using dichloromethane solvent. Next, to analyze the charge density distribution and energy level differences, DOS and FMOs were interpreted. Reorganization energies were calculated to find out electron-hole mobilities and exciton coherence is indicated by TDM maps. The results illustrate that these molecules (BDTS1-BDTS4) excelled the reference molecule in all the computed properties. BDTS3 exhibited the highest λmax (865 nm) and least band gap (1.80 eV) while BDTS1 endured the highest electron-hole mobilities and open-circuit voltage (1.61 eV). All the theoretically computed parameters suggest that these designed molecules could be used as proficient donor materials in OSCs.

The present study is designed to explore the potential application of graphitic carbon nitride (g-C3N4) for an anti-cancer Lonidamine drug-delivery by using DFT B3LYP/6-31G** level of theory. We have investigated the efficacy of g-C3N4 molecule as a carrier by calculating electronic, geometric, and excited-state properties of g-C3N4, lonidamine drug (LND), and g-C3N4-Lonidamine (g-C3N4-LND complex). The adsorption energy of g-C3N4-LND is about −0.40 eV. The adsorption energy value suggested the stability of g-C3N4-LND complex. The increased value of dipole moment for complex system is relatively useful for the solubility of the complex. After complex-formation, this rise in hydrophilicity in living systems proves to be beneficial for drug transfer. Through non-covalent interaction-analysis (NCI analysis), the nature of interaction among g-C3N4 and Lonidamine in the g-C3N4-LND was studied. The results of NCI analysis suggested that weak interaction-forces exist in the g-C3N4-LND complex. At the target site, these weak interactions are helpful for an easy off-loading of the LND from the g-C3N4. Furthermore, HOMO-LUMO analysis shows that during HOMO-LUMO excitation, the process of charge-transfer occurs from lonidamine to g-C3N4. For the g-C3N4-LND complex, excited-state calculations show that λmax showed blue-shift of 25 nm in the gas, and in the solvent (water) this λmax was blue shifted by 4 nm. Interestingly, theoretically calculated spectra are close to experimental spectra. Based on electron-hole theory, the photoinduced electron transfer (PET) process is explored for the first-five excited states. Moreover, g-C3N4 with both anionic (−1) and cationic (+1) states forms stable complexes with lonidamine drug and shows negligible changes in structures. Overall, it is stated that the g-C3N4 possesses a significant potential to be used as a vehicle for lonidamine drug delivery in cancer treatment. This research will also provide a channel for further investigation of other 2D (two-dimensional) materials in the field of drug delivery.

For the maximum photovoltaic outputs, molecular modelling was incurred in reported molecules BDCl2F and TClC2F - having PCE value up to 12.4% - to make six novel unfused non-fullerene acceptors. A deep theoretical consideration under the umbrella of TD-DFT and DFT - using method MPW1PW91 with basis set 6-31G (d,p) - was used to look into molecular geometries and molecular electrostatic potential (MEP), optical (the excitation energy and molar absorption coefficient) and photovoltaic parameters [frontier molecular orbitals (FMOs), the density of states (DOS), light-harvesting efficiency (LHE), transition density matrix (TDM), binding energy, reorganization energy, charge transfer properties (open circuit voltage) and fill factor (FF)]. In this work, the modelled molecules have depicted extraordinary structural, optical and photovoltaic characteristics which validate the successful modelling to advance the polymer solar cell (PSC) technology. Out of all explored entities, BDCl2F-AS and TClC2F-AS embarked excellent results (λ max = 859.2 nm and 879.2 nm, µe = 13.48 and 11.79, LHE = 0.9994 and 0.9993, respectively). Similarly, BDCl2F/ PTB7-Th and TClC2F PTB7-Th donor/acceptor interfaces have excellent output values (Voc = 1.21 eV and 1.16 eV, normalized Voc = 46.7633 eV and 44.8309 eV with fill factor (FF) = 0.8982 and 0.8949, respectively). The increase in all analysed parameters comparative to experimentally reported molecules BDCl2F and TClC2F have urged to predict PCE of modelled molecules to be greater than 12.4% which is the PCE values of reported ones. By keeping in mind the entire results, modelled molecules and their interfaces are recommended for PSCs manufacturing usage.

To enhance power conversion efficiency (PCE) of organic solar cells, four new small molecules were designed with subphthalocyanines (SubPc) as a common donor and different benzene bridged end-capped acceptor groups named as prop-1-yne (X1), 1,2,3,4,5-pentaflouro-6-methoxycyclohexane (X2), benzene-1,2,4,5-tetracarbonitrile (X3), and 1,2-diphenylethyne (X4). Photovoltaic effect and quantum parameters of X1-X4 were computed through DFT and TD-DFT by using a selected hybrid functional B3LYP at 6-31G (d, p). Opto-electronic properties such as, absorption maxima (λmax), band gap, charge mobilities and exciton dynamics of X1-X4 were characterized by analyzing the UV–Visible absorption spectra, frontier molecular orbitals (FMOs), reorganization energies and transition density matrix (TDM), respectively. The computed parameters of all the designed molecules were found to be more efficient than reference molecule R. Among all the designed molecules, the molecule X3 has highest absorption (λmax) at 562 nm, reduced band gap (2.07 eV), least reorganization energies of electrons (λe = 0.00462), hole (λh = 0.00232), better charge delocalization in Transition density matrix analysis, and maximum open-cicuit voltage (Voc) of 1.87 eV as compared with other molecules while least exciton binding energy is exhibited by X1 (0.295 eV). These results indicate that our designed molecules are promising donor materials in improving the device performance of OSCs.

In this research, for the first time; graphyne is investigated as a carrier for delivery of anticancer drug, daunorubicin. The effectiveness of graphyne as a carrier, is explored with the help of calculations of some physiochemical properties such as band-gap, dipole-moment, and chemical-reactivity-descriptors for daunorubicin drug, graphyne carrier and daunorubicin-graphyne complex by using Density Functional Theory (DFT) method. Daunorubicin has significant antimitotic and cytotoxic activity as it can form complex with DNA by intercalation. The nature of interactions between graphyne and daunorubicin complex are clarified through noncovalent-interaction (NCI) analysis, which demonstrated that Vander-Waals force of interactions are present between the graphyne carrier molecule and daunorubicin drug. Daunorubicin drug will easily off-load at the target point as weak forces are present between drug and graphyne carrier. Frontier-molecular-orbital-analysis explained that how charge-transferred from daunorubicin to graphyne in complex formation process. The charge-transfer process is further studied by charge-decomposition-analysis (CDA). The calculations at excited-state indicated that the λmax of daunorubicin-graphyne complex show red-shift of 91 nm. PET process is also studied for excited-states of daunorubicin-graphyne complex with the help of electron-hole theory and it revealed that fluorescence-quenching process will occur in complex molecule. The process of fluorescence-detection is very useful for systematic delivery of daunorubicin drug at target site for the perfect treatment. Moreover, the effect of + 1 and −1 charge-state on graphyne molecule and its complex with daunorubicin is also investigated. Overall, the calculations suggested that graphyne could be utilized as an efficient carrier for targeted-delivery of daunorubicin.

Molecules containing coumarin thiourea have the ability to modify electronic parameters through structural changes so, we designed seventeen molecules [Mol (1) - Mol (17)] based on coumarin thiourea moiety. First of all, different functionals including B3LYP, MPW1PW91, WB97XD, CAM-B3LYP with 6-31G basis set were employed on reference molecule using density functional theory for the determination of best functional and CAM-B3LYP was finally selected by comparative analysis. Then, all the designed molecules were optimized both in ground and excited state using selected functional. Furthermore, the estimated values of the absorbance, frequency, energies of HOMO and LUMO, their energy gap, dipole moment, global reactivity descriptors and density of states of coumarin thiourea derivatives were calculated. All the newly proposed molecules exhibited lower band gap and better absorption than reference molecule. Hence, the spectral properties, quantum chemical calculations and crystal structures can give a better understanding of their use in photonic devices.

In this study, pure and superhalogen doped g-C3N4 clusters are computed with the CAM-B3LYP method of DFT to investigate the electronic and optical properties. Single Al7@g-C3N4 and double doped 2Al7@g-C3N4 systems are investigated. The doping of the superhalogen cluster on g-C3N4 especially in a single doped system significantly improves the charge transfer properties by reducing the band gap energies from 6.42 eV to 3.23 eV. The average and total first hyperpolarizabilities (βo and βtotal) remarkably increase from 82 to 3204 au and 136–5340 au, whereas average second hyperpolarizability (γo) increases from 14 × 104 to 64 × 104 au due to their lower transition energies. The selected systems were also compared with the external reference molecule p-NA which is a well-known reference molecule for NLO applications. TD-DFT simulations reveal that among pure, single, and double doped systems, the only single doped system shows significantly better outcomes including interaction energies, vertical ionization potential, HOMO-LUMO energies, and UV–vis absorption. The single doped system shows high absorption in the far-red region that use in lasers. The entitled systems especially single doped systems have the potential to use them as an efficient NLO material.

In this study, density functional theory is used to examine the electronic and nonlinear optical properties of a narrative class boron nitride (B[Formula: see text]N[Formula: see text]) doped with super alkali OLi3. From the computational investigations, these complexes are highly stable and superalkali prefer a cubic position of the nanocage energetically to be chemisorbed. When superalkali doped on B[Formula: see text]N[Formula: see text], a significant decrease in the HOMO–LUMO energy gap was observed and this shifted the B[Formula: see text]N[Formula: see text] nanocage from insulator to n-type semiconductor. The HOMO–LUMO energy gap of pure B[Formula: see text]N[Formula: see text] was 6.84[Formula: see text]eV and when superalkali (OLi3) is doped on it, the HOMO–LUMO energy gap was changed in the range of 3.94–0.42[Formula: see text]eV. BNM2b showed a HOMO–LUMO energy gap of 3.94[Formula: see text]eV, while BNM4a showed a minimum HOMO–LUMO energy gap (0.42[Formula: see text]eV). Further, these systems showed a remarkable large first hyperpolarizability ([Formula: see text]) in the range of 626.72–75,757[Formula: see text]au and 1045–12,6261[Formula: see text]au. When the charge was shifted from superalkali to the nanocage, a small change in transition energies has occurred and consequently, hyperpolarizability ([Formula: see text]) values increased significantly. The vertical ionization energy of pure B[Formula: see text]N[Formula: see text] is 7.71[Formula: see text]eV, as superalkali is doped on it showed a significant change in VIE in BNM2b that indicated the highest VIE of about 6.47[Formula: see text]eV and BNM4a indicated lowest VIE 2.51[Formula: see text]eV. The TD-DFT investigations described that complexes illustrated greater transparency in the UV part which involves apart from greater NLO response for practical applications in the area of activity of optoelectronics.

Abelmoschus esculentus is an economically important medicinal plant grown in tropical and sub-tropical parts of the world. This paper was aimed to review the biological characteristics and its health benefits against certain diseases. Different parts of Abelmoschus esculentus are used for various purposes. Its immature fruits are consumed as vegetables, used in salads, soups and stews, fresh or dried form. Abelmoschus esculentus mucilage has medicinal applications when used as a plasma replacement or blood volume expander. The mucilage of Abelmoschus esculentus binds cholesterol and bile acid carrying toxins dumped into it by the liver. Abelmoschus esculentus seeds are a potential source of oil, with concentrations varying from 20% to 40%, which consists of linoleic acid up to 47.4%. Abelmoschus esculentus is rich source of phenolic and flavonoids. These phytochemicals are responsible for its high antioxidants and antimicrobial activity. Abelmoschus esculentus has vast potential of health beneficial effects on some of the important human diseases like cardiovascular disease, type 2 diabetes, digestive diseases and some cancers s. Overall, Abelmoschus esculentus is an important plant with diverse biological properties and potential health benefits. Abelmoschus esculentus possesses high contents of fibers. These fibers help to stabilize blood sugar because their main function is to regulate the rate of sugar absorption from the intestinal tract. The fibers present in A. esculentus play a vital role in minimizing blood sugar level in the body, assisting along with diabetes. These fibers also help to support the level of blood sugar by slowing down the process of sugar absorption through the intestines. Abelmoschus esculentus is also recognized for having high antioxidants activity. Different parts of A. esculentus are rich source of phenolic compounds, largely flavanols derivatives and oligomeric catechins. These phenolic compounds have attained a lot of importance among other antioxidants. So, it is a good supplier to antioxidant status as well as a promising chemo-preventive agent.

Salvia hispanica is an important member of the Labiatae family and its role as health-promoting effect is attributed to it is rich source of phytoconstituents. The historic grain is becoming extremely trendy in modern food regime in numerous countries; the major proportion of α-linolenic acid makes chia the superb source of omega-3 fatty (about 65% of the oil content). Omega-3 fatty acid has been linked with a number of physiological roles in human body. Chia seed is a potent source of antioxidants with the presence of chlorogenic acid, myricetin, caffeic acid, quercetin, and kaempferol which are believed to have hepatic protective effects, cardiac, anti-ageing and anti-carcinogenic properties. It is also a great source of dietary fibre along with higher concentration of valuable unsaturated fatty acids, gluten free protein, minerals, and vitamin sand phenolic components. Other than this, seeds are an exceptional wellspring of polyphenols and cell fortifications, for instance, caffeic destructive, rosmarinic destructive, myricetin, quercetin and others. Today, chia has been destitute down in various domains of research. Researchers around the world have been investigating the upsides of chia seeds in the pharmaceutical, pharmaceutical, and sustenance industry. Chia oil today is one of the most noteworthy oils in the market. In this current review, the role of Salvia hispanica is summarized in the prevention and treatment of diseases via the regulation of various physiological and biological pathways.