title: Density functional theory calculations and vibrational spectra of 3,5-dibromopyridine and 3,5-dichloro-2,4,6-trifluoropyridine.
abstract: The solid phase mid FTIR and FT-Raman spectra of 3,5-dibromopyridine (3,5-DBP) and 3,5-dichloro-2,4,6-trifluoropyridine (3,5-DCTFP) have been recorded in the regions 4000-400 cm(-1) and 3500-100 cm(-1), respectively. The spectra were interpreted with the help of normal coordinate analysis (NCA) following full structure optimisation and force field calculations based on the density functional theory (DFT) using the standard B3LYP/6-31G( *) method and basis set combination. The results of the calculations are applied to stimulate infrared and Raman spectra of the title compounds which showed excellent agreement with the observed spectra.
authors.affiliation: Department of Physics, Nehru Memorial College, Puthanampatti 621 007, India. vkrishna_kumar@yahoo.com
authors.forename: V
authors.initials: V
authors.lastname: Krishnakumar
authors.forename: R John
authors.initials: RJ
authors.lastname: Xavier
mesh_terms: D008956:Models, Chemical; D015394:Molecular Structure; D011725:Pyridines / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: C500447:3,5-dibromopyridine; D011725:Pyridines; C078326:3,5-dichloro-2,4-6-trifluoropyridine; C023666:pyridine