Theoretical studies of the electronic properties of poly(azovinylene)

In our previous paper [1], it was shown that the doped poly(azovinylene) [PAV,I-a] had the similar properties to doped polyacetylene. Recently, some studies on polyazines [PAZ, I-b] as a conducting oligomer [2] or a non-linear optical material [3] have been reported. It is noticed that the structure of PAV is equivalent to that of bond alternated form of PAZ. Electronic structure and properties of PAV are investigated by using ab initio MO calculations on the infinite polymer and the finite oligomer models. The calculations on the infinite polymer model of PAV indicate that PAZ form is more stable than PAV form. The results of calculations on finite models show that the structure of these oligomers of small size strongly depends on the structure of terminal groups.