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Vibrational spectra, ab initio calculations and normal coordinate analysis for 3-methyl-3-vinylcyclopropene

✍ Scribed by Goran Baranović; Mirjana Eckert-Maksić; Mirta Golić; James R. Durig

Publisher: John Wiley and Sons
Year: 1993
Tongue: English
Weight: 840 KB
Volume: 24
Category: Article
ISSN: 0377-0486
DOI: 10.1002/jrs.1250240105

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

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.

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