Abstract
Quantum chemical calculations for complexes of tetra-azaporphyrin (TAP) with elements of the first transition metal (M) series (Sc, …, Zn, including TiO 2+ and VO 2+) are reported. The CI-ZINDO method (ZINDO means Zerner-intermediate neglect of differential overlap) was used. The results are discussed and compared with spectral trends observed in experimental measurements for metal phthalocyanines with special reference to the Q and B bands. The charge localization in M-(TAP) − and M-(TAP) 2− ions is assessed via CI.
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