Quantum Chemistry Studies on the Difference of Structures and Electronic Properties of Polyacene,Polypyridinopyridine and Paracyanogen

Abstract

Abstract: Polyacene (PAS), polypyridinopyridine (PPyPy) obtained by substitution of -N=for -CH=in PAS, and paracyanogen (Pc) molecules have been studied using quantum chemistry MNDO, 1Dtight-binding CNDO/2-CDmethods. The analyses of the energy band structures indicate that the substitution of Natoms changes the molecular structures and increases the activity points of electrophilic or nucleophilic doping, but intrinsical conductivity is not improved.

Key words: Polyacene, Conductivity, Quantum chemistry

YU Yan-chun, LIU Lian-li, SU Zhong-min, SHI Zhong-liang, XIE De-min . Quantum Chemistry Studies on the Difference of Structures and Electronic Properties of Polyacene,Polypyridinopyridine and Paracyanogen[J]. Chemical Research in Chinese Universities, 1996, 12(1): 56-59.

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Quantum Chemistry Studies on the Difference of Structures and Electronic Properties of Polyacene,Polypyridinopyridine and Paracyanogen

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