The molecular structure and conformations of oxepane as determined by gas electron diffraction |
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Authors: | J Dillen HJ Geise |
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Institution: | University of Antwerp (U.I.A.), Department of Chemistry, Universiteitsplein 1. 2610 WilrijkBelgium |
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Abstract: | The electron-diffraction data for gaseous oxepane, collected at 310 K, can be explained in terms of a 53:47% mixture of two twist-chair conformations. Using the nomenclature of Crerner and Pople 1], the conformations are characterised by q2 = 0.579 å, q3 = 0.685 Å, φ2 = 13.3°, φ3, = 63.0° and q2 = 0.511 Å. q3 = 0.588 Å, ø2 = 116.1°, ø3 = 217.6°. The other structural parameters (ra-structure) are rCO = 1.419 Å, rcc = 1.531 Å, rCH = 1.105 Å, ∠H-C-H = 106.0°, with a mean ring valency angle of 112-0° for the former conformation, and of 116.2° for the latter. There is a good agreement between the experimental geometries and the results from molecular mechanics calculations. |
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