Collect. Czech. Chem. Commun.
1980, 45, 187-200
https://doi.org/10.1135/cccc19800187
Theoretical study of [10] and [12]annulenes
Dušan Loos and Jaroslav Leška
Department of Organic Chemistry, Chemical Institute, Comenius Univeristy, 801 00 Bratislava
Abstract
Equilibrium geometries of various geometrical isomers of annulenes have been calculated by the quantum-chemical methods EHT, CNDO/2, MINDO/2, MINDO/3 and the method of empirical potentials. Automatic method of full optimization has been used for some [10]annulenes and all isomers of [12]annulene. The bond strengths and degree of delocalization have been determined from the bond overlap populations and the Wiberg indices. Relative stabilities of the isomers have been determined by comparison of the formation enthalpies calculated by MINDO/3, MINDO/2 and empirical potential methods. Strain energy has been calculated, and degree of aromaticity of the isomers has been characterized by several aromaticity indices.
