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- W3088141010 abstract "A quaternary ammonium compound, 4-methyl-benzyl ammonium chloride hemihydrate was synthesized and structural and electronic properties were analysed using vibrational spectra and density functional theory calculations. NBO analysis was performed to elucidate the various orbital overlaps resulting in the charge transfer interaction causing stabilization. The nature and strength of the typical non-covalent interactions were analysed using Hirshfeld surface analysis, Atoms in Molecules and reduced density gradient analyses. Molecular docking analysis was carried out to investigate the anti microbial activity which is prominent in systems with increased extent of hydrogen bonding effect." @default.
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- W3088141010 date "2020-12-01" @default.
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- W3088141010 title "Spectroscopic investigations on the charge transfer and hydrogen bonding effect of the potential bioactive agent 4-methyl-benzyl ammonium chloride hemihydrate: A combined experimental and quantum chemical approach" @default.
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- W3088141010 doi "https://doi.org/10.1016/j.cplett.2020.138014" @default.
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