title: Molecular structure, FT-IR, first order hyperpolarizability, NBO analysis, HOMO and LUMO analysis of 2-(4-chlorophenyl)-2-oxoethyl 3-methylbenzoate by HF and density functional methods.
abstract: 2-(4-Chlorophenyl)-2-oxoethyl 3-methylbenzoate is synthesized by reacting 4-chlorophenacyl bromide with 2-methylbenzoic acid using a slight excess of potassium or sodium carbonate in DMF medium at room temperature. The structure of the compound was confirmed by IR and single-crystal X-ray diffraction studies. FT-IR spectrum of 2-(4-chlorophenyl)-2-oxoethyl-3-nitrobenzoate was recorded and analyzed. The crystal structure is also described. The vibrational wavenumbers were computed using HF and DFT methods and are assigned with the help of potential energy distribution method. The first hyperpolarizability and infrared intensities are also reported. The geometrical parameters of the title compound obtained from XRD studies are in agreement with the calculated (DFT) values. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. The HOMO and LUMO analysis are used to determine the charge transfer within the molecule. MEP was performed by the DFT method.
authors.affiliation: X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
authors.forename: C S
authors.initials: CS
authors.lastname: Chidan Kumar
authors.affiliation: Department of Physics, TKM College of Arts and Science, Kollam, Kerala, India. Electronic address: cyphyp@rediffmail.com.
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
authors.affiliation: 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. Electronic address: hfun.c@ksu.edu.sa.
authors.forename: Hoong-Kun
authors.initials: HK
authors.lastname: Fun
authors.affiliation: Department of Physics, Fatima Mata National College, Kollam, Kerala, India.
authors.forename: Y Sheena
authors.initials: YS
authors.lastname: Mary
authors.affiliation: Department of Chemistry, TKM College of Arts and Science, Kollam, Kerala, India.
authors.forename: B
authors.initials: B
authors.lastname: Harikumar
authors.affiliation: Department of Sugar Technology and Chemistry, Sir M. Visvesvaraya PG Center, University of Mysore, Tubinakere, Mandya 571402, India.
authors.forename: S
authors.initials: S
authors.lastname: Chandraju
authors.affiliation: X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
authors.forename: Ching Kheng
authors.initials: CK
authors.lastname: Quah
authors.affiliation: X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.
authors.forename: Chin Wei
authors.initials: CW
authors.lastname: Ooi
mesh_terms: D001565:Benzoates / Q000138:chemical synthesis* / Q000737:chemistry*; D018360:Crystallography, X-Ray; D008958:Models, Molecular; D015394:Molecular Structure; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D001565:Benzoates
keywords: FT-IR; Hyperpolarizability; MEP; Methylbenzoate