Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5390566 | Chemical Physics Letters | 2006 | 5 Pages |
Abstract
Quantum-chemical calculations of neutral and charged ironporphyrin (FeP, FeP+1 and FePâ) systems were performed using B3LYP and MP2 methods. It was shown that all ground states of FeP (S = 1), FeP+1 (S = 3/2) and FePâ (S = 1/2) systems have C2v symmetry. During the first step of electron transfer process an electron goes to β-LUMO â 1 Fe dyz-orbital of FeP+1. The second electron goes to β-LUMO of FeP which is attributed to Ï-system of porphyrin ring. The 3s- and 3p-orbitals do not play a significant role in the electron transfer process. The ability of FePâ1 system to form Ï-dative chemical bond is low. The formation of Ï-Ï-complexes is preferable.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Tatiana A. Romanova, Pavel O. Krasnov,