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- W4385431025 abstract "The present study investigates the properties of benzethonium chloride compound using experimental analysis (NMR, FT-Raman/FTIR, TGA/DTG and DSC) and DFT method. Three molecular structures (BZT, BZT-Cl and BZT-Cl-H2O) were considered and optimized using 6-311++G** method. The computed theoretical shifts depicted an excellent matching with 13C and 1H-NMR peaks, as well for FT-Raman and FTIR spectroscopic data. On the other hand, it was found that BZT-Cl compound has a higher polarizability (α) along z-direction when compared to BZT and BZT-Cl-H2O; while adding of chlorine and water molecule increase significantly the total first-order hyper-polarizability (β). The electrostatic mapping potential depicted that chlorine and water enhanced the nucleophile character. The HOMO-LUMO energies and reactivity parameters significantly change in BZT-Cl and BZT-Cl-H2O. Furthermore, the thermal analysis showed a good stability up to 160°C. Finally, antibacterial tests against several strains demonstrated an excellent activity and a mechanism structure/activity was proposed." @default.
- W4385431025 created "2023-08-01" @default.
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- W4385431025 date "2023-12-01" @default.
- W4385431025 modified "2023-10-16" @default.
- W4385431025 title "Physical, chemical and antibacterial properties of Benzethonium chloride: Experimental and ab-initio analysis" @default.
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- W4385431025 doi "https://doi.org/10.1016/j.molstruc.2023.136299" @default.
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