Electronic and Molecular Structures of Polyheteroles: II. Aromaticity and Quinoidicity

We report ab initio results on skeletal deformations in polyheteroles, whose heteroatom X is replaced by group III–VI elements. When the heteroatom is replaced by a group III or IV element, heteroles have a π electron deficiency, whereas they have a π electron excess when replaced by a group V or VI element. Focusing on the π electron deficiency and excess, we study the inherent cause of the aromatic and quinoidic deformations in the skeleton and discuss how carrier doping changes these deformations. Also included in the present subject is how the electron correlation induces a change in these skeletal deformations.