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Raman and infrared spectra, barriers to internal rotation, vibrational assignments and ab initio calculations on 2‐fluoropropane
Author(s) -
Durig J. R.,
Nanaie H.,
Guirgis G. A.
Publication year - 1991
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.1250220305
Subject(s) - raman spectroscopy , basis set , infrared , ab initio , chemistry , ab initio quantum chemistry methods , molecular physics , molecule , infrared spectroscopy , spectral line , molecular vibration , analytical chemistry (journal) , computational chemistry , density functional theory , optics , physics , organic chemistry , astronomy , chromatography
The Raman (3500‐20 cm −1 ) and infrared (3500‐50 cm −1 ) spectra of gaseous and solid 2‐fluoropropane, (CH 3 ) 2 CFH, the corresponding trideuterated molecule, (CH 3 )(CD 3 )CFH, and heptadeuterated species, (CD 3 ) 2 CFD, were recorded. Additionally, the Raman spectra of the pure liquids were recorded and qualitative depolarization values were obtained. All 27 of the normal vibrational modes were assigned for all three isotopic species based on infrared band contours, depolarization values, isotopic shifts and group frequencies. The vibrational assignment is supported by an ab initio calculation utilizing the 3‐21G basis set to obtain the force constants and potential energy distribution. Additionally, ab initio calculations were carried out utilizing the 6‐31G* basis set to obtain structural parameters and barriers to internal rotation. All of these results are compared with the experimentally determined values and with the corresponding results for some related molecules.