Effect of spin-orbit coupling on reduction potentials of octahedral ruthenium (II/III) and osmium (II/III) complexes
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F08%3A00312630" target="_blank" >RIV/61388963:_____/08:00312630 - isvavai.cz</a>
Alternative codes found
RIV/68081707:_____/08:00312630
Result on the web
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DOI - Digital Object Identifier
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Alternative languages
Result language
angličtina
Original language name
Effect of spin-orbit coupling on reduction potentials of octahedral ruthenium (II/III) and osmium (II/III) complexes
Original language description
Reduction potentials of several M(II/III) (M = Ru, Os) octahedral complexes, were calculated using the CASSCF/CASPT2/CASSI and MRCI methods including spin-orbit coupling (SOC) by means of first-order quasi-degenerate perturbation theory. It was shown that the effect of SOC accounts for a systematic shift of approximately -70 mV in the reduction potentials of the studied ruthenium (II/III) complexes and an approximately -300 mV shift for the osmium(II/III) complexes.
Czech name
Vliv spin-orbitální vazby na redukční potenciály oktaedrálních komplexů
Czech description
Byly vypočteny redukční potenciály několika oktaedrálních komplexů M(II/III) (M = Ru, Os) metodami CASSCF/CASPT2/CASSI a MRCI se zahrnutím spin-orbitální vazby pomocí kvazidegenerované poruchové teorie prvního řádu. Bylo ukázáno, že efekt spin-orbitálnívazby způsobuje systematický posun redukčního potenciálu přibližně o -70 mV u studovaných komplexů ruthenia(II/III) a -300 mV u komplexů osmia.
Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
Z - Vyzkumny zamer (s odkazem do CEZ)
Others
Publication year
2008
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of the American Chemical Society
ISSN
0002-7863
e-ISSN
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Volume of the periodical
130
Issue of the periodical within the volume
33
Country of publishing house
US - UNITED STATES
Number of pages
8
Pages from-to
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UT code for WoS article
000258415900038
EID of the result in the Scopus database
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