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Electronic Structure And Bonding In Metal Phthalocyanines, Metal=Fe, Co, Ni, Cu, Zn, Mg, M.-S. Liao, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

Electronic structure and bonding in metal phthalocyanines (Metal=Fe, Co, Ni, Cu, Zn, Mg) is investigated in detail using a density functional method. The metal atoms are strongly bound to the phthalocyanine ring in each case, by as much as 10 eV. The calculated orbital energy levels and relative total energies of these D_4h structures indicate that Fe and Co phthalocyanines have ³A_2g and ²E_g ground states, respectively, but that these states are changed upon interaction with strong-field axial ligands. The valence electronic structures of Fe and Co phthalocyanines differ significantly from those of …