Synthesis, molecular structure, FT-IR and XRD investigations of 2-(4-chlorophenyl)-2-oxoethyl 2-chlorobenzoate: A comparative DFT study

Chidan Kumar, C. S. and Fun, H. K. and Tursun, M. and Ooi, C. W. and Chandraju, S. and Quah, C. K. and Parlak, C. (2014) Synthesis, molecular structure, FT-IR and XRD investigations of 2-(4-chlorophenyl)-2-oxoethyl 2-chlorobenzoate: A comparative DFT study. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 124. pp. 595-602.

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Official URL: https://doi.org/10.1016/j.saa.2014.01.063

Abstract

2-(4-Chlorophenyl)-2-oxoethyl 2-chlorobenzoate has been synthesized, its structural and vibrational properties have been reported using FT-IR and single-crystal X-ray diffraction (XRD) studies. The conformational analysis, optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the synthesized compound (C15H 10Cl2O3) have been examined by means of Becke-3-Lee-Yang-Parr (B3LYP) density functional theory (DFT) method together with 6-31++G(d,p) basis set. Furthermore, reliable conformational investigation and vibrational assignments have been made by the potential energy surface (PES) and potential energy distribution (PED) analyses, respectively. Calculations are performed with two possible conformations. The title compound crystallizes in orthorhombic space group Pbca with the unit cell dimensions a = 12.312(5) Ã , b = 8.103(3) Ã , c = 27.565(11) Ã , V = 2750.0(19) Ã 3. B3LYP method provides satisfactory evidence for the prediction of vibrational wavenumbers and structural parameters.

Item Type: Article
Uncontrolled Keywords: infrared spectroscopy, Crystal structure, Single crystal x-ray diffraction, X ray diffraction, chemical structure, chemistry, synthesis, comparative study, Chlorine compounds, hydrogen bond, Hydrogen Bonding, Spectroscopy, Fourier Transform Infrared, Conformations, Quantum chemistry, conformation, Molecular Conformation, X-Ray Diffraction, Models, XRD, DFT, Molecular, quantum theory, Quantum Theory, thermodynamics, Density functional theory methods, Potential energy distribution, Thermodynamics, Chlorobenzoates, chlorobenzoic acid derivative, Infrared spectrum, Orthorhombic space groups, Phenacyl bromide
Subjects: D Physical Science > Sugar Technology
Divisions: PG Centre Mandya > Sugar Technology
Depositing User: Arshiya Kousar
Date Deposited: 17 Jun 2019 05:11
Last Modified: 17 Jun 2019 05:11
URI: http://eprints.uni-mysore.ac.in/id/eprint/3176

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