ELECTRONIC STRUCTURES AND MOLECULAR ORBITAL CALCULATIONS OF OPPOSITELY DINAPHTHALO- AND DIANTHRACO-SUBSTITUTED D_(2h) TYPE METAL-FREE PHTHALOCYANINE CONGENERS

摘要

Phthalocyanine congeners substituted with two naphthalene or anthracene units on opposite sides (1 and 2) have been synthesized and their spectroscopic properties investigated by electronic absorption and magnetic circular dichroism (MCD) spectroscopy in conjunction with quantum chemical calculations.These compounds exhibited several intense absorption peaks in the 600-900 nm region.The geometry of possible tautomers for these macrocycles were optimized at the density functional level (B3LYP/6-31G*),and the absorption spectra were reproduced using Hartree-Fock theory based on ZINDO/S Hamiltonian.