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Raman and Infrared Spectra, Barrier to Internal Rotation, Vibrational Assignment and Ab Initio Calculations of 2,3,3,3‐Tetrafluoropropionitrile
Author(s) -
Durig J. R.,
Drew A. S.,
Guirgis Gamil A.
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<127::aid-jrs934>3.0.co;2-a
Subject(s) - raman spectroscopy , infrared , infrared spectroscopy , ab initio , internal rotation , chemistry , ab initio quantum chemistry methods , molecule , analytical chemistry (journal) , molecular physics , optics , physics , mechanical engineering , organic chemistry , engineering , chromatography
The Raman (3100 to 10 cm −1 ) and infrared (3100 to 400 cm −1 ) spectra of 2,3,3,3‐tetrafluoropropionitrile, CF 3 CHFCN, were recorded for the gas, liquid and solid phases. Additionally, the far‐infrared (370 to 60 cm −1 ) spectrum of the gas was recorded. The CF 3 torsional fundamental was observed at 67 cm −1 with a ‘hot band’ at 66.5 cm −1 . From these data, the three‐fold barrier to internal rotation is found to be 1433±5 cm −1 (4.10±0.01 kcal mol −1 ). The structure, infrared intensities, Raman activities and vibrational wavenumbers were determined from ab initio calculations using the RHF/3–21G, RHF/6–31G * and MP2/6–31G * basis sets. These results are compared with those obtained for some related molecules.