Endre søk
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf
A computational study of oxidation of ruthenium porphyrins via ORuIV and (ORuO)-O-VI species
KTH, Skolan för kemivetenskap (CHE), Kemi, Organisk kemi.
2006 (engelsk)Inngår i: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, nr 15, s. 1867-1874Artikkel i tidsskrift (Fagfellevurdert) 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.

sted, utgiver, år, opplag, sider
2006. nr 15, s. 1867-1874
Emneord [en]
transition-metal compounds, molecular-orbital methods, electronic-structure, crystal-structures, dft computation, spin crossings, hydrogen-bonds, heme-proteins, complexes, co
Identifikatorer
URN: urn:nbn:se:kth:diva-15578DOI: 10.1039/b513482jISI: 000236550100008Scopus ID: 2-s2.0-33645530355OAI: oai:DiVA.org:kth-15578DiVA, id: diva2:333619
Merknad
QC 20100525Tilgjengelig fra: 2010-08-05 Laget: 2010-08-05 Sist oppdatert: 2017-12-12bibliografisk kontrollert

Open Access i DiVA

Fulltekst mangler i DiVA

Andre lenker

Forlagets fulltekstScopus

Søk i DiVA

Av forfatter/redaktør
Privalov, Timofei
Av organisasjonen
I samme tidsskrift
Dalton Transactions

Søk utenfor DiVA

GoogleGoogle Scholar

doi
urn-nbn

Altmetric

doi
urn-nbn
Totalt: 45 treff
RefereraExporteraLink to record
Permanent link

Direct link
Referera
Referensformat
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Annet format
Fler format
Språk
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Annet språk
Fler språk
Utmatningsformat
  • html
  • text
  • asciidoc
  • rtf