SCF-CNDO/2-CO STUDY ON NITROGEN-CONTAINING ANALOGS OF POLYACETYLENE

摘要

The electronic structures of polymethineimine (PMI), polyazine (PAZ) and polyazoethene(PAE) are studied on the basis of the tight- binding LCAO -8CF-CO calculations under the CNDO/2 approximations. Our result indicates that they are all poor candidates for new electric conducting materials as alternatives to polyacetylene(PA), and this is discussed in terms of the electronic structures.PMI end PAZ have been synthesized successfully, and some of their properties have been investigated. In this article we intend to explain why and how degree of conjugation effects on their intrinsic electric conductivities by studying their electronic structures on the basis of the tight-binding LCAO-SCF-CO calculations including all valence atomic orbitals(AO’S) with complete neglect of differential overlap(CNDO/2) approximations.