Theoretical Study on The Isomerization Mechanisms of Polyazomethine

The stability differences of three kinds of cis- and trans- structures of polyazomethine have been studied by using quantum chemistry SCF-LCAO-MO AM1 and CNDO/2 methods. In the first time, the isomerization mechanisms of the kind of polymers are systematically analyzed in theory. It is indicated that isomerhation of cis- structure to trans- structure ivolves a multistep process. The pathway of energy steep has a potential energy maximum, with a energy barrier.The values of energy barriers dictate with the property of trans- structure of molecular chain increasing.Which has a different characteristics from polyacetylene.