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

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.