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A computational study of oxidation of ruthenium porphyrins via ORuIV and (ORuO)-O-VI species
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Organic Chemistry.
2006 (English)In: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, no 15, 1867-1874 p.Article in journal (Refereed) Published
Abstract [en]

An unrestricted density functional theory (UDFT) was applied to study the oxidation of ruthenium porphyrins, [RuP], via an interaction with molecular oxygen. The important role of dimeric [ RuP] complexes, i.e. [RuP]-O-2-[RuP], in the oxidation mechanism and particular in the cleavage of O-O bond of molecular oxygen has been studied. Geometries and relative Gibbs free energies of the intermediate Ru-complexes, i.e. dimeric oxo-Ru-porphyrins and O2RuII-(or O-2(-) Ru-III)-, ORuIV- and (ORuO)-O-VI-porphyrins, were evaluated along the proposed reaction pathway. The detailed thermodynamic data of the oxidation reaction [(RuP)-P-II] -> O[(RuP)-P-IV] -> O[(RuP)-P-VI]O and important aspects of the vibrational spectra of an oxo-[RuP] has been presented.

Place, publisher, year, edition, pages
2006. no 15, 1867-1874 p.
Keyword [en]
transition-metal compounds, molecular-orbital methods, electronic-structure, crystal-structures, dft computation, spin crossings, hydrogen-bonds, heme-proteins, complexes, co
URN: urn:nbn:se:kth:diva-15578DOI: 10.1039/b513482jISI: 000236550100008ScopusID: 2-s2.0-33645530355OAI: diva2:333619
QC 20100525Available from: 2010-08-05 Created: 2010-08-05Bibliographically approved

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