ISSN:
0377-0486
Keywords:
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Physics
Notes:
The Raman spectra (3400-10 cm-1) of liquid and solid 3-methyl-3-vinylcyclopropene, C3H2(CH3)CHCH2, and its isotopomer C3D2(CH3)CHCH2 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.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jrs.1250240105
