Exploring new structural motifs using computational methods

Abstract

The potential of using computational methods to examine new molecular structural motifs is illustrated. Geometrical parameters, energetics. strain, electronic structures, frontier orbital separations, and estimates of band gaps of polycyclic molecules with parallel stacks of C=C bonds have been obtained using AMI calculations. Similar details have been derived for the cyclic pentaphenylene  molecule, a fragment of C70. The molecule is predicted to adopt a quinonoid form.