title: Vibrational spectroscopic studies and computational calculations of 5-chloro-2-(3-chlorophenylcarbamoyl)phenylacetate.
abstract: The FT-IR and FT-Raman spectra of 5-chloro-2-(3-chlorophenylcarbamoyl)phenylacetate were studied. The vibrational wave numbers and corresponding vibrational assignments were examined theoretically using the Gaussian 03 set of quantum chemistry codes and the normal modes are assigned by Potential Energy Distribution calculations. The synthesis, elemental analysis and NMR values are presented. The red shift of the NH stretching wave number in the infrared spectrum from the computed wave number indicates the weakening of the NH bond resulting in proton transfer to the neighboring oxygen atom. The first hyperpolarizability, infrared intensities and Raman activities are reported. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of nonlinear optics. The geometrical parameters of the title compound are in agreement with that of similar reported derivatives.
authors.affiliation: Department of Physics, MES Ponnani College, Ponnani South, Malappuram, Kerala, India.
authors.forename: V S
authors.initials: VS
authors.lastname: Madhavan
authors.forename: Y Sheena
authors.initials: YS
authors.lastname: Mary
authors.forename: Hema Tresa
authors.initials: HT
authors.lastname: Varghese
authors.forename: C Yohannan
authors.initials: CY
authors.lastname: Panicker
authors.forename: Samuel
authors.initials: S
authors.lastname: Mathew
authors.forename: Christian
authors.initials: C
authors.lastname: Van Alsenoy
authors.forename: Jarmila
authors.initials: J
authors.lastname: Vinsova
mesh_terms: D006843:Hydrocarbons, Chlorinated / Q000737:chemistry*; D008958:Models, Molecular; D010648:Phenylacetates / Q000737:chemistry*; D011789:Quantum Theory; D012458:Salicylanilides / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D006843:Hydrocarbons, Chlorinated; D010648:Phenylacetates; D012458:Salicylanilides; C025136:phenylacetic acid