FT-IR, Laser-Raman spectra and computational analysis of 5-Methyl-3-phenylisoxazole-4-carboxylic acid

Sert, Y. and Mahendra, M. and Keskinoglu, S. and Chandra and Srikantamurthy, N. and Umesha, K. B. and Cirak, C. (2015) FT-IR, Laser-Raman spectra and computational analysis of 5-Methyl-3-phenylisoxazole-4-carboxylic acid. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 139. pp. 145-155. ISSN 1386-1425

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Official URL: https://doi.org/10.1016/j.saa.2014.12.023


In this study the experimental and theoretical vibrational frequencies of a newly synthesized anti-tumor, antiviral, hypoglycemic, antifungal and anti-HIV agent namely, 5-Methyl-3-phenylisoxazole-4-carboxylic acid has been investigated. The experimental FT-IR (4000-400 cm(-1)) and Laser-Raman spectra (4000100 cm-1) of the molecule in solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths, bond angles and torsion angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr and DFT/ M06-2X: highly parametrized, empirical exchange correlation function) with 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The assignments of the vibrational frequencies have been done by potential energy distribution (PED) analysis by using VEDA 4 software. The theoretical optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data and results in the literature. In addition, the highest occupied molecular orbital (HOMO) energy, the lowest unoccupied molecular orbital (LUMO) energy and the other related molecular energy values of the compound have been investigated by using the same theoretical calculations. (C) 2014 Elsevier B.V. All rights reserved.

Item Type: Article
Subjects: C Chemical Science > Chemistry
D Physical Science > Physics
Divisions: Department of > Physics
Yuvaraj college > Chemistry
Depositing User: Users 19 not found.
Date Deposited: 12 Jun 2019 10:21
Last Modified: 12 Jun 2019 10:21
URI: http://eprints.uni-mysore.ac.in/id/eprint/2761

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