Browsing by Author "Mishra, Avinash Kumar"

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    Quantum chemical study of effect on adsorption properties of antituberculosis drug N-Cyclopentylidenepyridine-4-carbohydrazide interaction with CNT(C56H16)
    (Elsevier, 2023) Pandey, Anoop Kumar; Dwivedi, Apoorva; Mishra, Avinash Kumar; Tiwari, Satyendra Nath; Singh, Vijay; Vuai, Said A. H.
    Tuberculosis is the most common disease that affects the lungs in humans. The electronic structural and chemical properties of the antituberculosis drug N-Cyclopentylidenepyridine-4-carbohydrazide have already been investigated. The adsorption properties of the antituberculosis drug N-Cyclopentylidenepyridine-4-carbohydrazide (CPPC) with single-wall carbon nanotube CNT(C56H16) are investigated using a combination of DFT/B3LYP method and 6-31G(d,p) basis set in both gaseous and water solvent, and calculated results are compared. By comparing CNT's corresponding optimized bond lengths with CNT@CPPC, the effect of CPPC adsorption on optimized drug delivery system parameters has been discussed. Based on topological parameters, the nonbonding interaction between CNT and CPPC drug is discussed using QTAIM analysis at BCP in both gas and water solvent. The thermodynamical stability of the CPPC@CNT adsorption process is also calculated, showing the adsorption of CPPC with CNT favors in both media. Natural bond analysis (NBO) was used to investigate the IR spectra, and the effect of charge transfer from CPPC to CNT in CNT@CPPC in both media provides information about how polarity changes from gas to water solvent. Because drug delivery action is done in blood plasma, the UV–Vis spectra of CNT are compared to CNT@CPPC in water solvent, providing insight into the adsorption of CPPC drug by CNT. We have compared the chemical shift isotropic (CS1) and chemical shift anisotropic (CSA) of CNT, CPPC, and CNT@CPPC to determine the change in electron density.
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    Variation in structural chemical reactivity and nonlinear optical (NLO) properties of C56H16 nanotube after endohedral doping of superalkali (Na2F) and superhalogen (BF4): A DFT Study
    (Springer Science and Business Media LLC, 2023) Singh, Vijay; Dwivedi, Apoorva; Mishra, Avinash Kumar; Singh, Vinod Kumar; Pandey, Anoop Kumar
    The carbon nanotube’s (C56H16) stability and drug delivery capacity have already been investigated. The interaction of carbon nanotube C56H16 with superhalogen BF4 and superakali Na2F is studied using density functional theory (DFT), which resulted in the formation of the Na2F-CNT@BF4 endohedral complex. QTAIM analysis is used to calculate the nonbonding interactions (NICS) in Na2F-CNT@BF4 at the bond critical point (BCP). The charge transfer from BF4@CNT to superalkali entity Na2F has been observed, stabilizing Na2F-CNT@BF4. The calculated intensity as well as assignments of infrared spectra of CNT@BF4 and electronic transitions are compared with Na2F-CNT@BF4, which provides CNT’s polarization properties via interactions with Na2F and BF4. The charge transfer from CNT@BF4 to Na2F results in a large dipole moment (7.8969 D) of the complex, implying that its polarizability (588.4983 au) is comparable to that of CNT@BF4; however, the hyperpolarizability (4551.9858 au) of Na2F-CNT@BF4 is much higher than that of BF4@CNT. In this way, we hope that Na2F-CNT@BF4 will pique the interest of researchers interested in expanding the electro-optical applications of Na2F-CNT@BF4.