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Hidden Radical Reactivity of the [FeO]2+ Group in the H-Abstraction from Methane: DFT and CASPT2 Supported Mechanism by the Example of Model Iron (Hydro)oxide Species Full article

Общее Language: Английский, Genre: Full article,
Status: Published, Source type: Original
Journal Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448
Output data Year: 2017, Volume: 679, Pages: 193-199 Pages count : 7 DOI: 10.1016/j.cplett.2017.05.002
Tags HYDROGEN-ATOM TRANSFER; CATALYTIC-OXIDATION; PAIRED ORBITALS; HYDROXIDE; ENZYMES; WATER; DETERMINANT; PREDICTIONS; CHEMISTRY; DIOXYGEN
Authors Kovalskii V. 1 , Shubin A. 1,2 , Chen Y. 3 , Ovchinnikov D. 1 , Ruzankin S.Ph. 1 , Hasegawa J. 3 , Zilberberg I. 1,2 , Parmon V.N. 1,2
Affiliations
1 Boreskov Institute of Catalysis, Novosibirsk 630090, Russian Federation
2 Novosibirsk State University, Novosibirsk 630090, Russian Federation
3 Institute for Catalysis, Hokkaido University, Kita 21, Nishi 10, Kita-ku, Sapporo, Hokkaido 001-0021, Japan

Funding (2)

1 Russian Science Foundation 14-13-01155
2 Russian Foundation for Basic Research 15-29-01275

Abstract: Reactivity of the [FeO]2+ group in the abstraction of hydrogen from methane is determined by metastable oxyl state FeIII-O• causing the negative spin polarization of the methyl moiety as was shown by quantum-chemical means with the use of model iron hydroxide species FeO(OH)2, Fe2O(OH)5, and Fe4O5(OH)3 as an example. The energy of the gap between the ground-state ferryl configuration FeIV=O and the oxyl state correlates with the energy barrier of the H-abstraction from methane
Cite: Kovalskii V. , Shubin A. , Chen Y. , Ovchinnikov D. , Ruzankin S.P. , Hasegawa J. , Zilberberg I. , Parmon V.N.
Hidden Radical Reactivity of the [FeO]2+ Group in the H-Abstraction from Methane: DFT and CASPT2 Supported Mechanism by the Example of Model Iron (Hydro)oxide Species
Chemical Physics Letters. 2017. V.679. P.193-199. DOI: 10.1016/j.cplett.2017.05.002 publication_identifier_short.wos_identifier_type publication_identifier_short.scopus_identifier_type publication_identifier_short.rinz_identifier_type
Files: Full text from publisher
Dates:
Submitted: Dec 13, 2016
Accepted: May 2, 2017
Published online: May 6, 2017
Published print: Jul 1, 2017
Identifiers:
publication_identifier.wos_identifier_type WOS:000405403900031
publication_identifier.scopus_identifier_type 2-s2.0-85019054000
publication_identifier.rinz_identifier_type 31039680
publication_identifier.accession_number_identifier_type 2017:762432
publication_identifier.chemical_accession_number_identifier_type 167:107910
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