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Vibrational spectra, ab initio calculations and normal coordinate analysis for 3‐methyl‐3‐vinylcyclopropene
Author(s) -
Baranović Goran,
EckertMaksić Mirjana,
Golić Mirta,
Durig James R.
Publication year - 1993
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.1250240105
Subject(s) - conformational isomerism , isotopomers , ab initio , raman spectroscopy , chemistry , basis set , ab initio quantum chemistry methods , computational chemistry , spectral line , internal rotation , crystallography , molecule , density functional theory , physics , mechanical engineering , organic chemistry , astronomy , optics , engineering
The Raman spectra (3400–10 cm −1 ) of liquid and solid 3‐methyl‐3‐vinylcyclopropene, C 3 H 2 (CH 3 )CHCH 2 , and its isotopomer C 3 D 2 (CH 3 )CHCH 2 were recorded. The temperature dependence of some band intensities and qualitiative depolarization ratios show that the thermodynamically preferred conformation is s‐trans . The structural parameters and conformational stability of s‐trans and gauche rotamers were obtained from ab initio calculations by employing both 3–21G and 6–31G* basis sets. Barriers to internal rotation and fundamental vibrational frequencies were calculated utilizing the 3–21G basis set. The ab initio results are consistent with the experimentally indicated greater stability of the s‐trans relative to the gauche conformer.