M. Askari, L. Schäfer, R. Seip
May 1, 1976
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0
Influential Citations
4
Citations
Journal
Journal of Molecular Structure
Abstract
Abstract The molecular structure of 2,2,6-trimethylcyclohexanone was studied by electron diffraction in the vapor phase combined with auxiliary vibrational and conformational calculations, ra = 1.535 ± 0.004 and ra = 1.108 ± 0.015 were found for the average C-H and C-C bonds, respectively, from data taken at both the Oslo and Arkansas electron diffraction units. Five local conformational energy minima (2 rigid (chair) and 3 flexible (boat) ones) were found for the molecule. Data analysis revealed that, at 70° C, the vapors of the compound contained essentially one conformer in a chair form with two of the three methyl-substituents in equatorial positions. Molecular mechanics results based on different force fields taken from the literature were compared, and found to be in fair agreement.