Synthesis, molecular structure, FT-IR and XRD investigations of 2-(4-chlorophenyl)-2-oxoethyl 2-chlorobenzoate: A comparative DFT study
Articles > Article ยท 2014
Authors: C. S. Chidan KUMAR, Hoong Kun FUN, Mahir Tursun, Chin Wei OOI, Siddegowda CHANDRAJU, Ching Kheng QUAH, Cemal PARLAK
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, Journal Indexed in SCI Expanded, International, 2014, vol 124, pp 595-602
DOI: 10.1016/j.saa.2014.01.063
Summary
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 (C15H10Cl2O3) 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 ortho-rhombic space group Pbca with the unit cell dimensions a = 12.312(5) angstrom, b = 8.103(3)angstrom, c= 27.565(11) angstrom, V= 2750.0(19) angstrom(3). B3LYP method provides satisfactory evidence for the prediction of vibrational wavenumbers and structural parameters. (C) 2014 Elsevier B.V. All rights reserved.