Quantum Chemistry Study on the Formation of Hydrogen Bond between Polyisomethineimine Chains and Its Influence on the Polymer Conductivity

The possibility of forming the hydrogen bond of N...H-C type between polyisomethineimine HC =N-N=CH_z chains has been studied by using quantum chemistry MNDO, CNDO/2 and CNDO/2 CO methods. The calculated results show that the weak hydrogen bond which mainly consists of covalant interaction, is formed. Because of this kind of hydrogen bond’s formation, the electronic bridges between chains are established, which favours the flow of the electric charges along chains and among chains. The comparison of the energy band structures of polyisomethineimine shows that the hydrogen bond’s formation makes the polymer’s conductivity increase.