Molecular electronic structure of subphthalocyanine macrocycles

Quantum chemical calculations at semiempirical (MNDO methods) and ab initio (6-31G and STO-3G basis ses) levels have been performed on boron(III) subp hthalocyanines 1-10. Theoretical calculations predict a cone-shaped structu re for these compounds independently of the kind of peripheral substitution and even of compositional changes in the central region of the macrocycle (for example, substitution of the boron atom by two hydrogens). The theoret ical calculations are in excellent agreement with previous X-ray determinat ions. Copyright (C) 2000 John Wiley & Sons, Ltd.