title: FT-IR, FT-Raman spectra and other molecular properties of 2,4- dichlorobenzonitrile: a interpretation by a DFT study.
abstract: FT-IR and FT-Raman spectra of 2,4-dichlorobenzonitrile at room temperature have been recorded in the regions 200-3500cm(-)(1) and 0-3400cm(-)(1), respectively. The observed vibrational bands were analyzed and assigned to different normal modes of the molecule according to the Wilson's notation. Density functional calculations were performed to support our frequency assignments. Specific scale equations deduced from the benzene molecule were employed to improve the calculated values. For the majority of the normal modes, the deviations between the corresponding experimental and scaled theoretical wavenumbers are located in the expected range. A correct characterization of each normal mode is of vital importance in the assignment of the observed bands, and the same has been successfully done by the aid of Potential Energy Distributions (PEDs) calculated separately for each normal mode of 2,4-dichlorobenzonitrile. The molecular structure was optimized and several thermodynamic parameters were determined. HOMO and LUMO orbital energy analysis were carried out.
authors.affiliation: Departamento de Química-Física I, Facultad de Ciencias Químicas, Universidad Complutense, Madrid 28040, Spain.
authors.forename: D
authors.initials: D
authors.lastname: Kattan
authors.affiliation: Departamento de Química-Física I, Facultad de Ciencias Químicas, Universidad Complutense, Madrid 28040, Spain. Electronic address: alcolea@quim.ucm.es.
authors.forename: M
authors.initials: M
authors.lastname: Alcolea Palafox
authors.affiliation: Aryan Institute of Technology, 13th km Stone, NH 24, Jindal Nagar, Ghaziabad 201 002, India.
authors.forename: S
authors.initials: S
authors.lastname: Kumar
authors.affiliation: Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram 629 015, Kerala, India.
authors.forename: D
authors.initials: D
authors.lastname: Manimaran
authors.affiliation: Centre for Molecular and Biophysics Research, Department of Physics, Mar Ivanios College, Thiruvananthapuram 629 015, Kerala, India.
authors.forename: Hubert
authors.initials: H
authors.lastname: Joe
authors.affiliation: R.D. Foundation Engineering College, NH-58, Kadrabad, Modinagar, Ghaziabad, India.
authors.forename: V K
authors.initials: VK
authors.lastname: Rastogi
mesh_terms: D008958:Models, Molecular; D009570:Nitriles / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D009570:Nitriles; C055869:dichlobanil
keywords: 2,4-Dichlorobenzonitrile; Dichlorobenzonitrile; FT-Raman; Scaling wavenumbers