Theoretical Study of the Structure of Radical Cations Derived from Substituted Tricyclo[4.1.0.0~(2,7)]heptanes

摘要

The PM3 procedure was applied to analyze charge and spin density distribution in radical cations of 1-X-tricyclo[4.1.0.0~(2,7)]heptanes (X = H, CO_2Me, SMe; structure A) and products of their thermal isomerization with completely broken central bicyclobutane C~1-C~7 bond (B), broken peripheral C~1-C~2 (C) and C~2-C~7 bonds (D), and also 1,3-cycloheptadiene structure (E). The general trend is successive increase in the relative stability of radical cations in going from structure A to E.