ELECTRONIC-STRUCTURE OF NOVEL PHTHALOCYANINE ANALOGS CONTAINING THE 1,2,4-TRIAZOLE UNIT

被引：16

作者：

BORONAT, M

VIRUELA, R

ORTI, E

机构：

[1] Dept. Química Física, Univ. Valencia, E-46100 Burjassot, Valencia

来源：

SYNTHETIC METALS | 1995年 / 71卷 / 1-3期

关键词：

D O I：

10.1016/0379-6779(94)03263-6

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The molecular structure and electronic properties of the phthalocyanine analogues metal-free triazolophthalocyanine (H(2)TPc) and metal-free triazolohemiporphyrazine (H(2)THp) are investigated using semiempirical and ab initio methods. The introduction of the triazole moiety in the phthalocyanine skeleton induces: i) an increase of the oxidation potential, ii) a decrease of the reduction potential, and iii) an opening of the splitting between the near degenerate Q(x) and Q(y) absorption bands.

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页码：2291 / 2292

页数：2

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