title: Synthesis, molecular structure, FT-IR and XRD investigations of 2-(4-chlorophenyl)-2-oxoethyl 2-chlorobenzoate: a comparative DFT study.
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 (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 orthorhombic space group Pbca with the unit cell dimensions a=12.312(5) Å, b=8.103(3) Å, c=27.565(11) Å, V=2750.0(19) Å(3). B3LYP method provides satisfactory evidence for the prediction of vibrational wavenumbers and structural parameters.
authors: X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
authors: C S
authors: CS
authors: Chidan Kumar
authors: X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia; Department of Pharmaceutical Chemistry, College of Pharmacy, King Saud University, Riyadh 11451, Saudi Arabia.
authors: Hoong Kun
authors: HK
authors: Fun
authors: Department of Physics, Dumlupinar University, Kütahya 43100, Turkey.
authors: Mahir
authors: M
authors: Tursun
authors: X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
authors: Chin Wei
authors: CW
authors: Ooi
authors: Department of Sugar Technology and Chemistry, Sir M. Visvesvaraya PG Center, University of Mysore, Tubinakere, Mandya 571402, India.
authors: Siddegowda
authors: S
authors: Chandraju
authors: X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
authors: Ching Kheng
authors: CK
authors: Quah
authors: Department of Physics, Dumlupinar University, Kütahya 43100, Turkey. Electronic address: cemal.parlak@dpu.edu.tr.
authors: Cemal
authors: C
authors: Parlak
mesh_terms: D002723:Chlorobenzoates / Q000138:chemical synthesis* / Q000737:chemistry; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D014961:X-Ray Diffraction
chemical_list: D002723:Chlorobenzoates
keywords: Crystal structures; DFT; Infrared spectra; Phenacyl bromide; XRD