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IR and Raman Spectra, Force Fields, Barrier Heights and Thermodynamic Functions for Isomeric Trifluoromethyl Anilines
Author(s) -
Singh D. N.,
Shanker R.,
Yadav R. A.,
Singh I. S.
Publication year - 1996
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/(sici)1097-4555(199602)27:2<177::aid-jrs945>3.0.co;2-1
Subject(s) - raman spectroscopy , chemistry , substituent , trifluoromethyl , valence (chemistry) , spectral line , molecule , wavenumber , computational chemistry , depolarization ratio , force field (fiction) , ring (chemistry) , symmetry (geometry) , molecular physics , stereochemistry , geometry , physics , organic chemistry , optics , quantum mechanics , alkyl , mathematics
Raman spectra (50–4000 cm −1 ) together with depolarization ratio measurements and IR spectra (180–4000 cm −1 ) of isomeric trifluoromethylanilines were recorded. Vibrational assignments for the observed wavenumber were made assuming C ssymmetry for all the molecules. Using the thus assigned fundamentals and assumed structural parameters, general valence force fields were determined. Consistent assignments for the internal modes of the CF 3 and NH 2 groups are proposed and the substituent‐sensitive phenyl‐ring modes are discussed. Barriers to internal rotations for the CF 3 and NH 2 tops were determined using the single top theory. The thermodynamic functions were also computed.