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Raman and infrared spectra, vibrational assignment and ab initio calculations of trans ‐2‐methyl‐2‐butenenitrile
Author(s) -
Durig J. R.,
Drew A. S.,
Guirgis Gamil A.
Publication year - 1995
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.1250261003
Subject(s) - raman spectroscopy , chemistry , infrared , ab initio , infrared spectroscopy , ab initio quantum chemistry methods , molecule , methyl group , analytical chemistry (journal) , group (periodic table) , organic chemistry , physics , optics
The Raman (3100‐10 cm −1 ) and infrared (3100‐400 cm −1 ) spectra of trans ‐2‐methyl‐2‐butenenitrile [ trans ‐CH 3 CH =C(CH 3 )CN] were recorded for the gas, liquid and solid phases. Additionally, the far‐infrared (370‐60 cm −1 ) spectrum of the gas was recorded. These data were interpreted on the basis that only the trans (two methyl groups trans to each other) isomer is present on purification. Only one of the methyl torsional fundamentals was observed and it corresponds to the methyl group on the same carbon atom as the cyano group. The experimental barrier to internal rotation is 610 ± 30 cm −1 (1.74 ± 0.09 kcal mol −1 ). The structure, infrared intensities, Raman activities, depolarization ratios 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.