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

Citation
M. Boronat et al., ELECTRONIC-STRUCTURE OF NOVEL PHTHALOCYANINE ANALOGS CONTAINING THE 1,2,4-TRIAZOLE UNIT, Synthetic metals, 71(1-3), 1995, pp. 2291-2292
Citations number
13
Categorie Soggetti
Physics, Condensed Matter","Metallurgy & Metallurigical Engineering
Journal title
ISSN journal
03796779
Volume
71
Issue
1-3
Year of publication
1995
Pages
2291 - 2292
Database
ISI
SICI code
0379-6779(1995)71:1-3<2291:EONPAC>2.0.ZU;2-8
Abstract
The molecular structure and electronic properties of the phthalocyanin e analogues metal-free triazolophthalocyanine (H(2)TPc) and metal-free triazolohemiporphyrazine (H(2)THp) are investigated using semiempiric al and ab initio methods. The introduction of the triazole moiety in t he phthalocyanine skeleton induces: i) an increase of the oxidation po tential, ii) a decrease of the reduction potential, and iii) an openin g of the splitting between the near degenerate Q(x) and Q(y) absorptio n bands.