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490116 
Journal Article 
A joint FTIR, FT-Raman and scaled quantum mechanical study of 1,3-dibromo-2,4,5,6-tetrafluoro benzene (DTB) and 1,2,3,4,5-pentafluoro benzene(PB) 
Krishnakumar, V; Mathammal, R 
2009 
Yes 
Journal of Raman Spectroscopy
ISSN: 0377-0486 
WILEY 
HOBOKEN 
40 
9 
1104-1109 
English 
WOS:000270692700003 
The liquid phase FTIR and FT-Raman spectra of 1,3-dibromo-2,4,5,6-tetrafluoro benzene (DTB) and 1,2,3,4,5-pentafluoro benzene (PB) were recorded in the regions 4000-400 cm(-1) and 4000-50 cm(-1), respectively. The spectra were interpreted with the aid of normal coordinate analysis following full structure opti1mization and force field calculations based on the density functional theory using the standard B3LYP/6-31G* method and basis set combination. The scaled force field reproduced the experimental wavenumbers of the molecule for DTFB and PFB, respectively. The effects of halogen substituents on the structure and vibrational wavenumbers have been investigated. Assignments of fundamental modes were made based on the comparison between calculated and experimental results. Copyright (C) 2009 John Wiley & Sons, Ltd. 
1,3-dibromo-2,4,5,6-tetrafluoro benzene (DTB); 1,2,3,4,5-pentafluoro; benzene (PB); density functional theory; FTIR spectroscopy; FT-Raman; spectroscopy; vibrational spectra; ab-initio; force-fields; vibrational-spectra; constants; exchange; molvib