POLY(PARA-PHENYLENE-CO-2,5-PYRAZINE) - AN AM1 INVESTIGATION

被引：2

作者：

DOSSANTOS, DA ^{[1
]}

GALVAO, DS ^{[1
]}

LAKS, B ^{[1
]}

DEZOTTI, MWC ^{[1
]}

DEPAOLI, MA ^{[1
]}

机构：

[1] UNIV ESTADUAL CAMPINAS,INST QUIM,BR-13100 CAMPINAS,SP,BRAZIL

来源：

CHEMICAL PHYSICS | 1990年 / 144卷 / 01期

关键词：

D O I：

10.1016/0301-0104(90)80075-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present an AM1 study of the geometry of some oligomers of a new electrically conductive polymer: the poly(p-phenylene-co-2,5-pyrazine) (PPPz). We examine the evolution of the total energy, the ionization potential and the inter-ring bond length as a function of the torsion angle between adjacent rings. We have also investigated the geometry of charged (ions +1 and -1) oligomers of PPPz. Based on the obtained results we can explain the observed increase in the conductivity for PPPz induced by p doping and we suggest a way of increasing its value. © 1990.

引用

页码：103 / 106

页数：4

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