Density functional theory calculations and vibrational spectra of 3,5-dibromopyridine and 3,5-dichloro-2,4,6-trifluoropyridine.
V Krishnakumar, R John Xavier
Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 61(1-2) , 253-60, (2005)
Full Text: HTML
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.
Related Compounds
Related Articles:
Rapid intermolecular carbon-fluorine bond activation of pentafluoropyridine at nickel (0): Comparative reactivity of fluorinated arene and fluorinated pyridine derivatives. Cronin L, et al.
[Organometallics 16(22) , 4920-28, (1997)]
[J. Chromatogr. A. 597(1-2) , 101-9, (1992)]
1994-12-09
[J. Chromatogr. B, Biomed. Appl. 662(2) , 351-6, (1994)]
2012-07-01
[Food Chem. Toxicol. 50(7) , 2496-502, (2012)]
Experience of a chemical burn due to 3,5-dichloro 2,4,6-trifluoropyridine.
1992-10-01
[Burns 18(5) , 423-5, (1992)]