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ISSN 2063-5346
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STRUCTURE STABILTY , SPECTROSCOPIC, OPTOELECTRONIC PROPERTIES AND MOLECULAR DOCKING INVESTIGATIONS OF MNITROPHENOL USING MOLECULAR MODELING

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S.Sindhuja, M. Karnan, R.Gayathri, R. Elayaraja
» doi: 10.31838/ecb/2023.12.sa1.202

Abstract

M-Nitrophenol was subjected to ab initio and DFT conformational analysis. The structural characteristics of the M-Nitrophenol and the stability and Molecular Properties have been Analysed using geometrical tools. It was revealed that sparsely spaced hydroxyl groups, especially those with hydrogen bond-like interactions, reduced the P.E. minimum for the molecules. It was also discovered that steric interference between closely positioned functional groups across the phenyl and nitro groups was one of the reasons capable of compromising coplanarity. Nevertheless, studies on new flavonoids revealed that the unpaired electron is restricted solely to the ring and is not delocalized across the phenyl ring. Moreover, chemical reactivity in the condensed Fukui function, as well as the molecule's MEP and HOMO-LUMO energies, were studied

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