Vibrational Spectroscopy, Quantum Computational and Molecular Docking Studies on 2-[(1H-Benzimidazol-1-yl)-methyl]benzoic Acid

Vibrational Spectroscopy, Quantum Computational and Molecular Docking Studies on 2-[(1H-Benzimidazol-1-yl)-methyl]benzoic Acid

Experimental and theoretical investigations on the optimized geometrical structure, electronic and vibrational features of 2-[(1H-benzimidazol-1-yl)-methyl]benzoic acid are provided using the B3LYP/6-311++G(d,p) basis set. The Vibrational Energy Distribution Analysis (VEDA) program was used to perfo...

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Bibliographic Details
Main Authors: Ghazala Khanum, Arif Ali, Sadiya Shabbir, Aysha Fatima, Norah Alsaiari, Yasmeen Fatima, Musheer Ahmad, Nazia Siddiqui, Saleem Javed, Mayank Gupta
Format: Article
Language:English
Published: MDPI AG 2022-02-01
Series:Crystals
Subjects:
Fukui function
MEP
ELF
NLO
molecular docking
Online Access:https://www.mdpi.com/2073-4352/12/3/337

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