Macrocycle-macrocycle interactions within one-dimensional Cu phthalocyanine chains

被引：0

作者：

Guo, L

Ellis, DE ^{[1
]}

Mundim, KC

Hoffman, BM

机构：

[1] Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA

[2] Northwestern Univ, Mat Res Ctr, Evanston, IL 60208 USA

[3] Northwestern Univ, Dept Chem, Evanston, IL USA

[4] Univ Fed Bahia, Dept Fis, Salvador, BA, Brazil

来源：

JOURNAL OF PORPHYRINS AND PHTHALOCYANINES | 1999年 / 3卷 / 03期

关键词：

molecular dynamics; density functional; quasi-one dimensional; magnetic coupling; conductivity;

D O I：

10.1002/(SICI)1099-1409(199903)3:3<196::AID-JPP123>3.0.CO;2-C

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

interactions between planar Cu phthalocyanine molecules, CuPc, arranged in vertical stacking sequence are studied by first-principles density functional (DF) and semiempirical molecular dynamics (MD) methods. Dependence of electronic structure upon interplanar spacing and staggering angle is analyzed in order to interpret observed electrical conductivity and magnetic coupling behavior of partially oxidized Cu(pc)I. MD predictions of equilibrium structure of dimers and tetramers are in excellent agreement with experiment on the Linear chain species. DF predictions of interaction energy of dimers are compared with MD and experiment. Copyright (C) 1999 John Wiley & Sons, Ltd.

引用

页码：196 / 209

页数：14

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