W. Pyckhout, C. Alsenoy, H. Geise
May 1, 1986
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0
Influential Citations
39
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The structure of methyl acetate was studied by joint analysis of gas phase electron diffraction, microwave and IR data, using constraints taken from relaxed 4-21G gradient geometry and force field calculations. All data are in accord with a planar heavy-atom skeleton in the syn conformation. The geometry of methyl acetate in the gas phase is essentially equal to that in the crystal. Some r g — r e corrections have been evaluated. Subject to the ab initio constraints the following internal coordinates ( r 0 α structure) have been found: CO = 1.206 A, H 3 CO = 1.438 A, CO = 1.357 A, CC = 1.496 A, 〈CH〉 = 1.078 A, ∠COC = 116.4°, ∠;OCO = 123.0°.