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

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Title Statement <strong>Vibrational Spectral Investigations, Hybrid Computational Analysis, Hirshfeld Surface and Molecular Docking Studies of 3-Hydroxy-4-Nitrobenzaldehyde</strong>
 
Added Entry - Uncontrolled Name Babu, K. Parimala; Nehru Memorial College
Manimegalai, S ; PG & Research Department of Physics, Nehru Memorial College (Affiliated to Bharathidasan University), Trichy-621007, India
Nil
 
Uncontrolled Index Term Atomic and Molecular Physics
DFT; LSDA; MEP; NBO; Hirshfeld surface
 
Summary, etc. <p style="text-align: justify;">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.</p>
 
Publication, Distribution, Etc. Indian Journal of Pure & Applied Physics (IJPAP)
2022-07-29 13:22:25
 
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http://op.niscair.res.in/index.php/IJPAP/article/view/63474
 
Data Source Entry Indian Journal of Pure & Applied Physics (IJPAP); ##issue.vol## 60, ##issue.no## 8 (2022): Indian Journal of Pure & Applied Physics
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJPAP/article/download/63474/465609851
http://op.niscair.res.in/index.php/IJPAP/article/download/63474/465609852
http://op.niscair.res.in/index.php/IJPAP/article/download/63474/0
 
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