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Raman and infrared spectra, normal coordinate calculations and vibrational assignment for 1,1,1,3,3,3‐hexafluoro‐2‐propanimine
Author(s) -
Durig J. R.,
Lindsay N. E.,
Sheehan T. G.
Publication year - 1989
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.1250200802
Subject(s) - raman spectroscopy , infrared , chemistry , normal mode , depolarization , valence (chemistry) , force field (fiction) , potential energy , molecular physics , molecule , spectral line , infrared spectroscopy , analytical chemistry (journal) , nuclear magnetic resonance , normal coordinates , depolarization ratio , atomic physics , vibration , physics , optics , medicine , organic chemistry , quantum mechanics , astronomy , chromatography , endocrinology
The Raman (4000–10 cm −1 ) and infrared (4000–50 cm −1 ) spectra of gaseous and solid 1,1,1,3,3,3‐hexafluoro‐2‐propanimine, (CF 3 ) 2 CNH, were recorded. Additionally, the Raman spectrum of the liquid was recorded and qualitative depolarization values were obtained. A complete vibrational assignment for the normal modes utilizing C s symmetry is proposed based on band contours, depolarization values and group frequencies. The assignment is supported by a normal coordinate calculation utilizing a modified valence force field to calculate the frequencies and potential energy distribution of the normal modes. A CF 3 torsional mode was observed in the Raman spectrum of the liquid at approximately 60 cm −1 , from which a periodic barrier of 5.0 kcal mol −1 (1 kcal = 4.184 kJ) was calculated. The results are compared with similar data for some corresponding molecules.