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Vibrational spectra, thermodynamic functions and barriers to internal rotation for isomeric trifluoromethylbenzoyl chlorides
Author(s) -
Shanker R.,
Yadav R. A.,
Singh I. S.,
Singh O. N.
Publication year - 1992
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/jrs.1250230304
Subject(s) - raman spectroscopy , internal rotation , chemistry , spectral line , symmetry (geometry) , normal mode , molecular vibration , rotation (mathematics) , vibration , computational chemistry , molecular physics , crystallography , physics , geometry , mathematics , optics , quantum mechanics , mechanical engineering , engineering
The polarized Raman spectra (50–4000 cm −1 ) and IR spectra (180–4000 cm −1 ) of o‐ , m‐ and p‐ trifluoromethylbenzoyl chlorides were recorded and all the 45 (30a′ + 15a") normal modes of vibration were assigned assuming C s symmetry. Consistent assignments for the internal modes of the COCl and CF3 groups are proposed. Thermodynamic functions were computed and barriers to internal rotations for the COCl and CF3 tops were determined, using the assigned vibrational frequencies and assumed structural parameters for the three isomers.