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A computational study of O-O bond formation catalyzed by monoand Bis-Mn-IV-Corrole complexes
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.ORCID iD: 0000-0002-4521-2870
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2007 (English)In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 46, no 17, 7075-7086 p.Article in journal (Refereed) Published
Abstract [en]

A detailed computational study of O-O bond formation, catalyzed by monomeric and dimeric Mn-corrole complexes, is reported. The model explicitly takes into account the solvent, with respect to the first and second coordination spheres, while the bulk solvent is described by the polarizable continuum model. Two reaction mechanisms are proposed and computationally characterized: the concerted and the two-step mechanisms. The concerted mechanism is based on a OH--(MnO)-O-IV interaction via the outer-sphere pathway involving the bridging solvent molecules in the first coordinating sphere. The two-step mechanism is proposed to operate via the coordination of a hydroxide to the Mn-Iv ion, forming a MnO(OH)(-)-corrole complex with a strongly nonplanar corrole ligand. Comparison of the proposed mechanisms with available experimental data. is performed.

Place, publisher, year, edition, pages
2007. Vol. 46, no 17, 7075-7086 p.
Keyword [en]
continuum dielectric theory, molecular-orbital methods, transition-metal, photosystem-ii, compound-i, manganese corroles, density, polarization, energies, centers
Identifiers
URN: urn:nbn:se:kth:diva-16877DOI: 10.1021/ic700940xISI: 000248757200037Scopus ID: 2-s2.0-34548214089OAI: oai:DiVA.org:kth-16877DiVA: diva2:334920
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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