SIMPLE MOLECULAR ORBITAL CALCULATIONS ON THE ELECTRONIC STRUCTURE O-PORPHYRIN COMPLEXES
Abstract
The simple Huckel method was first applied to the electronic structure of the iron-porphyrin complexes by Pullman et al. Their work is extended to include (a) the effect of a dipole or a point charge placed at the sixth coordination position, and (b) the effect of a nitrogen atom placed at the fifth coordination position. A set of new parameter values is used, whose estimation is made by directing special attention to their dependence on the charge distribution among the atoms. The resulting charge distribution for ferro-porphyrin seems to be reasonable. The fact that the position of the Soret peak is in sensitive to the sixth ligand can be understood from the resulting orbital energy levels. The difficulty of finding a reasonable charge distribution for ferri-porphyrin is discussed.
Document Details
- Document Type
- Technical Report
- Publication Date
- Oct 01, 1962
- Accession Number
- AD0409586
Entities
People
- And Fukashi Sasaki
- Kimio Ohno
- Yukito Tanabe
Organizations
- Uppsala University