P. Bakken, H. Hopf, A. H. Mahle
Feb 20, 1996
Citations
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Influential Citations
8
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The molecular structure and conformational composition of 3-butyn-1-ol have been studied by the gas electron diffraction method and by ab initio calculations. The preferred conformation is gauche, and the experimental data are in accordance with a conformational mixture of 85 ± 10% gauche and 15 ± 10% anti. The most important geometric parameters were determined to be r a (CC): 1.217(1) A, r a (C 2 C 3 ): 1.469(1) A, r a (C 1 C 2 ): 1.536(2) A, r a (CO): 1.414(1) A, ∠CCC G : 111.6(6)°, ∠CCO G : 113.9(6)°, θ(CC) G : 60.2(1.6)°. The values in parentheses are standard deviations. The experimental data are in accordance with a non-linear HCCC fragment in the gauche conformer.