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The search for low-diffusion barriers and high-capacity anode materials is considered a key step in boosting the efficiency of metal-ion batteries. Herein, we investigate the impact of a series of conducting polymers (CPs), namely, polyacetylene (PA), polypyrrole (PP), poly-p-phenylene (PPPh), and polythiophene (PT), on enhancing the material design and anodic performance of boron nitride nanosheet (BNNS)-based Li-ion and Na-ion batteries. For this purpose, first principle DFT simulations, utilizing both clustered and periodic models, are systematically performed to assess the stability of such nanostructures and their electronic behavior as potential anodic materials. It is revealed that frontier molecular orbitals calculated for BNNSs are stabilized upon association with the series of CPs, resulting in a reduction in the energy gaps of CP-BNNSs by nearly 50%, which in turn improves the charge transfer properties and cell reaction kinetics. A remarkable improvement in the cell voltage is predicted for PP and PT functionalized BNNSs, reaching approximately 3.5 V for Li+ and 3.0 V for Na+ ions. The outcome of the study emphasizes the influence of the size of metal ions, whether mono- or di-valent, and the nature of adsorbed conducting polymers. Manipulating the electronic features of boron nitride nanostructured surfaces through non-covalent functionalization with conducting polymers could pave the way for the design of highly efficient energy storage anodic CP-BNNS-based systems. [ABSTRACT FROM AUTHOR]

The detection of toxic molecules has gained imperial attention to protect living organisms and their environment. The broadly explored sensor behaviour of triazine-based C3N4 reveals their ultra-high sensitivity towards numerous toxic molecules e.g., chemical welfare agents. However, another potential analogue of C3N4 composed of heptazine exhibits remarkable electrical and optical properties but has not been much explored in sensor technology, especially for toxic pollutants. Keeping this in mind, the sensing performance of heptazine-based g-C3N4 is explored for the detection of toxic amides by using First Principles calculations. In this context, acryloyl amide (C2H3CONH2), acryloyl chloride (C2H3COCl), fluoroacetic acid (C2H3FCOOH), flouroaceta amide (C2H2FONH2), flouroacetyl chloride (C2H2FOCl) are selected as toxic pollutants; herein, for the ease of understanding, these molecules are represented as AAM, ACl, FAAc, FAA, & FACl, respectively. The electrochemical sensitivity of g-C3N4 is determined via geometric, energetic, and electronic properties analysis, whereas the photochemical sensitivity is explored by UV–Vis absorption analysis based on TD-DFT calculations. The interaction energies of studied molecules on C3N4 range between − 9.09 and - 23.39 kcal/mol depending upon the type of interactions e.g., hydrogen bonding or dispersion, which are explained on the basis of Symmetry Adopted Perturbation Theory, Non-Covalent Interaction Index, and Quantum Theory of Atoms in Molecules analyses. The density of State analysis, Frontier Molecular Orbitals and NBO charge transfer characterized that the electronic behaviour of g-C3N4 can be an effective sensor material with a semiconducting nature and significant charge transfer. Lastly, UV–Vis absorption analysis confirms the photosensitivity of g-C3N4 upon interaction with toxic molecules. [ABSTRACT FROM AUTHOR]

In this study, for the first time, boron oxide nanoflake is analyzed as drug carrier for favipiravir using computational studies. The thermodynamic stability of the boron oxide and favipiravir justifies the strong interaction between both species. Four orientations are investigated for the interaction between the favipiravir and the B3O3 nanoflake. The Eint of the most stable orientation is −26.98 kcal/mol, whereas the counterpoise-corrected energy is −22.59 kcal/mol. Noncovalent interaction index (NCI) and quantum theory of atoms in molecules (QTAIM) analyses are performed to obtain insights about the behavior and the types of interactions that occur between B3O3 nanoflake and favipiravir. The results indicate the presence of hydrogen bonding between the hydrogen in the favipiravir and the oxygen in the B3O3 nanoflake in the most stable complex (FAV@B3O3-C1). The electronic properties are investigated through frontier molecular orbital analysis, dipole moments and chemical reactivity descriptors. These parameters showed the significant activity of B3O3 for favipiravir. NBO charge analysis transfer illustrated the charge transfer between the two species, and UV-VIS analysis confirmed the electronic excitation. Our work suggested a suitable drug carrier system for the antiviral drug favipiravir, which can be considered by the experimentalist for better drug delivery systems. [ABSTRACT FROM AUTHOR]

Herein, a series of D‐π‐A conjugated molecules based on donor N‐methyl‐4,5‐diazacarbazole with a variety of acceptor end caps are quantum chemically proposed with aim of rational design of novel organic materials applicable in organic solar cells (OSCs) by using ab initio density functional theory (DFT) calculations. Herein, the optoelectronic performance of tailored molecules was explored by substituting the bay annulated indigo dye acceptor unit with a variety of molecules including 4‐(5‐methyl‐thiophene‐2‐yl)benzothiadiazole; 1, 2‐(3‐methyl‐5‐methylene‐4‐oxothiazolidin‐2‐ylidene)‐malononitrile; 2, 3‐methyl‐5‐methylene‐2‐thioxothiazolodin‐4‐one; 3, 2‐methylenemalononitrile; 4, 2‐cynaoacryli‐caidmethylester; 5, those are linked through the thiophene bridge. The DFT results encompassed the significant variations of electronic behavior of newly designed molecules (M1‐M5) with respect to the reference molecule, especially in the case of 1, 2, and 3 substitution. The designed molecules exhibit excellent electron transition due to the increasing λmax toward the higher region. The outcomes of this study proposed the designed molecules as a possible choice in designing efficient optoelectronic materials for OSCs. From the future point of view, this finding suggests that the pre‐synthesis of such hypothetical molecules using quantum mechanics is an effective strategy for designing ideal candidates for solar cell applications. [ABSTRACT FROM AUTHOR]