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Synthesis, theoretical and experimental spectroscopic techniques, proton transfer study on Metachlorphenprop-p-anisidine: In-vitro and in-silico antimicrobial analysis by Bravanjalin Subi. E; D. Arul Dhas; I. Hubert Joe; Gunasekaran G; Sindhusha S is a Chemistry article available to read on EtoBox.

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The structural and packing feature of novel Metachlorphenprop-p-anisidine (MCPA) single crystal was grown by refluxing stoichiometric amount of Metachlorphenprop (MCP) and p-anisidine (PAS) in ethanol, was investigated by single crystal X-ray diffraction. The title compound was investigated theoretically and experimentally by FT-IR, FT-Raman, TG-DTA and UV–Vis spectra. The theoretical optimized geometrical parameters and vibrational analysis were performed by density functional theory (DFT) with the B3LYP method at 6–311 G (d,p) basis set. The optimized geometrical parameters obtained by DFT calculations were in good agreement with the experimental data. Various intermolecular interactions involved in MCPA were analysed using different topological analysis atoms-in-molecule (AIM), reduced density gradient (RDG), electron localization function (ELF) and natural bond orbital (NBO) analysis. The stability of the molecule arising from intermolecular interaction and charge delocalization have been analysed using NBO analysis. Molecular electrostatic potentials (MEP) was performed to analyse the reactive area of the title molecule, local chemical reactivity was studied by population anal

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Author

Bravanjalin Subi. E; D. Arul Dhas; I. Hubert Joe; Gunasekaran G; Sindhusha S

Publisher

Elsevier BV

Published

2023

Language

EN

Field

Chemistry (Physical Sciences)