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Molecular Orbital Studies Of Nitrosyl Metalloporphyrin Complexes, John P. Graham, Genevive Brown
Molecular Orbital Studies Of Nitrosyl Metalloporphyrin Complexes, John P. Graham, Genevive Brown
Journal of the Arkansas Academy of Science
Molecular orbital calculations are applied to the study of the structure and bonding of nitrosyl metalloporphyrin complexes. The Fenske-Hall approximate molecular orbital method and the Amsterdam Density Functional (ADF) method are used. The calculations provide qualitative and quantitative explanations for the observed structural differences between the nitrosyl porphyrin complexes ofiron, manganese, and cobalt. It is proposed that the energy of the highest occupied molecular orbital (HOMO) of these complexes is primarily responsible for the observed structural differences. The interaction between the nitrosyl ligand and metal dz2 orbital results in an antibonding orbital that is occupied in the complexes of Fe …