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2011 year, number 5

STRUCTURE OF ALUMINUM(III (μ-OXO) BIS[PHTHALOCYANINATE]): A QUANTUM CHEMICAL STUDY

S. G. Semenov, M. E. Bedrina
Keywords: aluminum(III) (?-oxo)bis[phthalocyaninate], structure, bond indices, ionization potentials, dication, B3LYP/6-31G**
Pages: 1022-1025

Abstract

The quantum chemical (U)B3LYP/6-31G(d5,p) method is used to determine the structural parameters and ionization potentials of aluminum(III) (μ-oxo)bis[phthalocyaninate] and monophthalocyaninate PcAlCl. Two (PcAl)2O structures with similar energies are obtained: an eclipsed high-symmetry (D4h) structure with a rectangular AlOAl group and a retarded low-symmetry (Cs) structure with the AlOAl bond angle of 167.5°. The AlO bonds include a substantial π component. The energy needed for the detachment of two electrons from a free (PcAl)2O molecule is 13.46 eV.