D. V. Hemelrijk, L. D. V. Enden, H. Geise
May 1, 1981
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0
Influential Citations
7
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The molecular structures of cis -3-hexene and of trans -3-hexene in the gas phase have been determined by electron diffraction combined with molecular mechanical calculations. For cis -3-hexene the data indicate the presence of the (+ac, +ac) and the (−ac, +ac) forms. In trans -3 -hexene three rotamers were observed, with an energy sequence E (+ac, +ac) ≈ E (−ac, +ac) E (ac, sp). The refined r α 0 -structural parameters are: cis -3-hexene: C-H = 1.073 A, CC = 1.330 A, C( sp 2 )-C( sp 3 ) = 1.505 A, ∠CCH(in CH 2 ) = 111.1°, ∠CCC = 111.4°, ∠(CC-C) = 129.1° trans -3-hexene: C-H = 1.078 A, CC = 1.342 A, C( sp 2 )-C( sp 3 ) = 1.506 A, ∠CCH(in CH 2 ) = 109.3°, ∠CCC = 112.8, ∠CC—C = 124.1° The agreement between calculated and experimental geometries and vibrational amplitudes is good.