FTIR and Raman spectra, DFT and normal coordinate computations of 2,4,5- and 2,4,6-tri-fluoroanilines.
Spectrochim Acta A Mol Biomol Spectrosc
; 73(2): 249-56, 2009 Jul 15.
Article
em En
| MEDLINE
| ID: mdl-19303353
ABSTRACT
FTIR and Raman spectra of the 2,4,5- and 2,4,6-tri-fluoroaniline molecules have been reported. Density functional method has been employed to calculate the optimized geometrical parameters, atomic charges and vibrational frequencies. In addition, SQM force field method has also been employed to calculate potential energy distribution matrix. The observed and calculated IR and Raman spectra have been simulated. Each normal mode has been assigned using observed and calculated vibrational frequencies, IR and Raman intensities, depolarization ratios for the Raman lines, vector displacements and potential energy distributions. Optimized geometrical parameters, atomic charges and vibrational frequencies have been compared for the title molecules. The influences of presence of fluorine atoms to the geometries and normal modes of the aniline molecule have also been discussed.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Compostos de Anilina
Limite:
Animals
Idioma:
En
Revista:
Spectrochim Acta A Mol Biomol Spectrosc
Assunto da revista:
BIOLOGIA MOLECULAR
Ano de publicação:
2009
Tipo de documento:
Article
País de afiliação:
Índia