Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5425135 | Surface Science | 2007 | 7 Pages |
Abstract
We investigate the imidazole ligand effect on O2 interaction with metalloporphyrins (MPs) using ab initio density functional calculations. We select iron-porphyrin (FeP) and cobalt-porphyrin (CoP) as MPs, and compare MP with (imidazole)MP [(Im)MP] including their O2 adducts. The O-O bond of (Im)MP-O2 tends to be weaker than that of MP-O2 due to more accessible back-donation to O2, resulting from a strong electron push from the imidazole ligand, though the effect is not true for the interaction of excited singlet O2.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Muneyuki Tsuda, Hideaki Kasai,