EXTENDED HUCKEL CALCULATIONS ON TRANSITION METAL PORPHYRINS.
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Date
1965
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Publisher
Ohio State University
Abstract
An extension of the one electron Wolfsberg-Helmholtz model has been developed in an attempt to better understand the ground state electronic structure of the metal porphyrins and metal porphyrin complexes. In this discussion we present the model and use it to order the d orbital energies with respect to the pi to account for the ground state magnetic properties, to show that the coupling of the metal orbitals to the pi system is weak in agreement with the spectra, to seek the effects of the known non-planarity of the ring, and to examine the effects of ligands on the ring.
Description
Author Institution: Conant Chemical Laboratory, Harvard University