Imidazole ligand effect on O2 interaction with metalloporphyrins |
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| Authors: | Muneyuki Tsuda |
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| Affiliation: | Department of Applied Physics, Osaka University, Suita, Osaka 565-0871, Japan |
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| 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. |
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| Keywords: | Metalloporphyrin Imidazole Oxygen Adsorption Dissociation Density functional calculations |
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