Quantum Chemical Study on the Stability Difference and Electronic Property of Poly(azovinylene) and Its Isomers

Chem. J. Chinese Universities ›› 1993, Vol. 14 ›› Issue (6): 876.

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Quantum Chemical Study on the Stability Difference and Electronic Property of Poly(azovinylene) and Its Isomers

SU Zhong-Min, YU Xiao-Ping, WANG Rong-Shun, FU Yu-Jie

Department of Chemistry, Northeast Normal University, Changchun, 130024

Received:1992-06-23 Revised:1993-01-14 Online:1993-06-24 Published:1993-06-24

Abstract

Abstract: In this paper, the stabilities of poly (azovinylene), polymethineimine and polyisomethineimine which are isomers (C₂H₂N₂)_x, are calculated by using quantum chemistry MNDOand CNDO/2-COmathods and compared with each other.The poly (azovinylene) and polyisomethineimine are more stable than polymethineimine, the reason causing the difference between stabilities is that the interaction energies of PAV's C=N(N=N) and PIMl's C-Care larger.The atomic net charge distribution shows that the values in PAVand PIMl are smaller because of existing the symmetry i, and that in PM1 is larger, which may influence the conductivity.The comparison between band structures of isomers shows polyisomethineimine's conductive ability should be the best among them.

Key words: Poly (azovinylene), Stability, Electronic property

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SU Zhong-Min, YU Xiao-Ping, WANG Rong-Shun, FU Yu-Jie . Quantum Chemical Study on the Stability Difference and Electronic Property of Poly(azovinylene) and Its Isomers[J]. Chem. J. Chinese Universities, 1993, 14(6): 876.

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Quantum Chemical Study on the Stability Difference and Electronic Property of Poly(azovinylene) and Its Isomers

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