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Vibrational Spectral Investigations, Hybrid Computational Analysis, Hirshfeld Surface and Molecular Docking Studies of 3-Hydroxy-4-Nitrobenzaldehyde

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Title Vibrational Spectral Investigations, Hybrid Computational Analysis, Hirshfeld Surface and Molecular Docking Studies of 3-Hydroxy-4-Nitrobenzaldehyde
 
Creator Parimala, K
Manimegalai, S
 
Subject DFT
LSDA
MEP
NBO
Hirshfeld surface
 
Description 662-679
As part of this study, the vibrational properties of 3H4NB were examined. Comparing observed and simulated
vibrational spectra allowed for the identification of characteristic frequencies and the attribution of band names. For the
density functional theory (DFT) calculations, the LSDA functional with 6-311++G(d,p) degree of approximation was used.
Furthermore, the same level of theory was used to calculate molecular orbitals such as natural bond orbitals (NBOs) and the
HOMO-LUMO energy gap. The condensed Fukui function and the molecular electrostatic potential (MEP) surface were
used to determine the relative electrophilicity and nucleophilicity of the current molecule. Intermolecular hydrogen bonding
interactions are studied using Hirshfeld surface analysis and fingerprint plots. Molecular docking analysis was used to
investigate the compound's biological activities. The hydrogen bond active binding residues and binding energy of a chosen
chemical with carcinogenic activity targets were examined.
 
Date 2022-07-29T09:06:52Z
2022-07-29T09:06:52Z
2022-08
 
Type Article
 
Identifier 0975-0959 (Online); 0301-1208 (Print)
http://nopr.niscpr.res.in/handle/123456789/60214
https://doi.org/10.56042/ijpap.v60i8.63474
 
Language en
 
Publisher NIScPR-CSIR,India
 
Source IJPAP Vol.60(08) [Aug 2022]