Molecular structure, FT-IR, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-(4-chlorophenyl)-2-oxoethyl 3-methylbenzoate by HF and density functional methods

Chidan Kumar, C. S. and Yohannan Panicker, C. and Fun, H. K. and Sheena Mary, Y. and Harikumar, B. and Chandraju, S. and Quah, C. K. and Ooi, C. W. (2014) Molecular structure, FT-IR, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-(4-chlorophenyl)-2-oxoethyl 3-methylbenzoate by HF and density functional methods. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 128. pp. 327-336. ISSN 1386-1425

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Official URL: https://doi.org/10.1016/j.saa.2014.02.185

Abstract

2-(4-Chlorophenyl)-2-oxoethyl 3-methylbenzoate is synthesized by reacting 4-chlorophenacyl bromide with 2-methylbenzoic acid using a slight excess of potassium or sodium carbonate in DMF medium at room temperature. The structure of the compound was confirmed by IR and single-crystal X-ray diffraction studies. FT-IR spectrum of 2-(4-chlorophenyl)-2-oxoethyl-3-nitrobenzoate was recorded and analyzed. The crystal structure is also described. The vibrational wavenumbers were computed using HF and DFT methods and are assigned with the help of potential energy distribution method. The first hyperpolarizability and infrared intensities are also reported. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated (DFT) values. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. MEP was performed by the DFT method.

Item Type: Article
Uncontrolled Keywords: infrared spectroscopy, Molecules, X ray diffraction, chemical structure, chemistry, Molecular Structure, synthesis, Benzoates, Single-crystal X-ray diffraction studies, Crystallography, X ray crystallography, X-Ray, Spectroscopy, Fourier Transform Infrared, benzoic acid derivative, Models, MEP, Hyper-polarizability, Molecular, FT-IR, Potential energy distribution, First hyperpolarizabilities, First-order hyperpolarizability, Methylbenzoate
Subjects: D Physical Science > Sugar Technology
Divisions: PG Centre Mandya > Sugar Technology
Depositing User: Arshiya Kousar
Date Deposited: 18 Jun 2019 05:23
Last Modified: 18 Jun 2019 05:23
URI: http://eprints.uni-mysore.ac.in/id/eprint/3171

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