Diwaker, C. S. C. Kumar, Ashish Kumar
Jul 15, 2015
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Journal
Journal of Molecular Structure
Abstract
Abstract The title compound, 2-(4-bromophenyl)-2-oxoethyl 3-methylbenzoate, has been synthesized and characterized using experimental FTIR, 1 H and 13 C NMR, single crystal XRD and various theoretical methods (FTIR, NMR, electronic and band gap studies). The compound crystallizes in monoclinic space group P 2 1 /c with a = 8.176 (2) A, b = 7.82 (2) A, c = 2.952 (6) A, β = 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 DFT/B3LYP/6-311++G(2d,2p) level of theory. Geometrical parameters, vibrational frequencies, (GIAO) 1 H and 13 C 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.