Synthesis, spectroscopic characterization and computational studies of 2-(4-bromophenyl)-2-oxoethyl 3-methylbenzoate by density functional theory

Diwaker and Kumar, C. S. C. and Kumar, A. and Chandraju, S. and Fun, Hoong-Kun and Quah, C. K. (2015) Synthesis, spectroscopic characterization and computational studies of 2-(4-bromophenyl)-2-oxoethyl 3-methylbenzoate by density functional theory. JOURNAL OF MOLECULAR STRUCTURE, 1092. pp. 192-201. ISSN 1872-8014

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Official URL: https://doi.org/10.1016/j.molstruc.2015.03.028

Abstract

The title compound, 2-(4-bromophenyl)-2-oxoethyl 3-methylbenzoate, has been synthesized and characterized using experimental FTIR, H-1 and C-13 NMR, single crystal XRD and various theoretical methods (FTIR, NMR, electronic and band gap studies). The compound crystallizes in monoclinic space group P2(1)/c with a = 8.176 (2) A, b = 7.82 (2) A, c = 2.952 (6) A, beta = 91.330 (4) and Z = 4. The initial coordinate geometry obtained by XRD is further used to obtain the optimized ground state geometry of the investigated compound using HF and DFF/B3LYP/6-311++G(2d,2p) level of theory. Geometrical parameters, vibrational frequencies, (GIAO) H-1 and C-13 NMR chemical shifts have been calculated theoretically using the optimized ground state geometry. Apart from this, density of states of different atoms, total density of states and band gap studies have also been successfully studied using theoretical models. (C) 2015 Elsevier B.V. All rights reserved.

Item Type: Article
Uncontrolled Keywords: DFT; DOS; GIAO; XRD; FTIR; NMR
Subjects: D Physical Science > Sugar Technology
Divisions: PG Centre Mandya > Sugar Technology
Depositing User: Shrirekha N
Date Deposited: 03 Jun 2019 05:58
Last Modified: 03 Jun 2019 05:58
URI: http://eprints.uni-mysore.ac.in/id/eprint/2084

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