Collect. Czech. Chem. Commun. 1983, 48, 1007-1018

MO study of molecular and electronic structure of 2,2-dimethyl-2H-pyran and its acyclic valence isomers

Stanislav Böhm and Josef Kuthan

Department of Organic Chemistry, Prague Institute of Chemical Technology, 166 28 Prague 6


CNDO/2, MNDO, STO-3G, and 4-31 G MO calculations of I to IIId molecules have been carried out. The effect of the presence of two methyl groups in the studied systems on their molecular and electronic structure and on valence isomerism (A) is discussed.