title: Density functional study and the vibrational spectra of 4-chloro-5-fluoro-1,2-phenylenediamine.
abstract: The solid phase FTIR and FT-Raman spectra of 4-chloro-5-fluoro-1,2-phenylenediamine (C(6)H(6)ClFN(2)) have been recorded in the region 4000-400 and 3500-100 cm(-1), respectively. The spectra were interpreted with the aid of normal coordinate analysis following a full structure optimization and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-31G( *) method and basis set combination. A close agreement was achieved between the observed and calculated frequencies by refinement of the scale factors.
authors.affiliation: Department of Physics, Nehru Memorial College, Puthanampatti 621007, Tiruchirapalli, India. vkrishna_kumar@yahoo.com
authors.forename: V
authors.initials: V
authors.lastname: Krishnakumar
authors.forename: S
authors.initials: S
authors.lastname: Muthunatesan
mesh_terms: D015394:Molecular Structure; D010655:Phenylenediamines / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: C500446:4-chloro-5-fluoro-1,2-phenylenediamine; D010655:Phenylenediamines