1,5-Hydrogen Shifts in Methyl-1,3-Cycloheptadienes

摘要

Density functional calculations are performed on the isomeric methyl-1,3-cycloheptadienes and the transition structures that link them via [1,5]-hydrogen shifts. A total of 18 stationary points were located, 10 minima and 8 transition structures. Many of the structures found are related conformationally. The results indicate that the isomerizations previously observed experimentally arise from antarafacial [1,5]-hydrogen shifts. The calculated relative energies and activation energies are in satisfactory agreement with those observey by Mironov.