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
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.