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

Steve Scheiner

A systematic theoretical study of the electronic structure and bonding in metal meso-tetraphenyl porphines MTPP, M=Fe, Co, Ni, Cu, Zn has been carried out using a density functional theory method. The calculations provide a clear elucidation of the ground states for the MTPPs and for a series of [MTPP]^x ions (x = 2+, 1+, 1−, 2−, 3−, 4−), which aids in understanding a number of observed electronic properties. The calculation supports the experimental assignment of unligated FeTPP as ³A_2g, which arises from the configuration (d_xy)²(d_{z …}