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.
引用
收藏
页码：2291 / 2292
页数：2
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