Abstract

Semiempirical molecular orbital methods were used to simulate the molecular structure and electronic spectra of a series of triazolephthalocyanines (Tpcs). All molecular studies are in agreement with an aromatic macrocycle where a hypothetical substitution on both triazole and meso nitrogens of the core causes a partial breakdown in the Gouterman's four level model. Minor effects are predicted for the substitution in the isoindole subunit.

Comparison between the experimental and theoretical UV–VIS spectra of different metal substituted triazolephthalocyanines is also made.