Electron Structure of Oxygen Complexes of Ferrous Ion Center Full article
| Journal |
Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448 |
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| Output data | Year: 2005, Volume: 414, Number: 4-6, Pages: 434-437 Pages count : 4 DOI: 10.1016/j.cplett.2005.08.101 | ||
| Tags | BASIS SET; ZEOLITES; ACTIVATION; OXIDATION; ORBITALS; ATOMS | ||
| Authors |
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| Affiliations |
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Funding (3)
| 1 | Netherlands Organisation for Scientific Research | 047.015.001 |
| 2 | Siberian Branch of the Russian Academy of Sciences | 4.1.16 |
| 3 | Council for Grants of the President of the Russian Federation | НШ-1140.2003.3 |
Abstract:
The electron structure of ferryl ion [FeO]2+ active in oxidation of hydrocarbons is studied using CASSCF theory followed by ISA-MRMP correction. [FeO]2+ is modeled by the OFe(OH)2 species. The 5A1 and 5B2 states are predicted to be low-lying states for the [FeO]2+ unit. At the decreased (H)O–Fe–O(H) angles 5B2 becomes the ground state. The 5B2 state appears to be a mixture of configurations with quite large weight of the split-electron-pair configuration. This state can be considered as anion-radical state of oxygen which seems to be responsible for the activity of the [FeO]2+ moiety toward the activation of the C–H bond.
Cite:
Malykhin S.E.
, Zilberberg I.L.
, Zhidomirov G.M.
Electron Structure of Oxygen Complexes of Ferrous Ion Center
Chemical Physics Letters. 2005. V.414. N4-6. P.434-437. DOI: 10.1016/j.cplett.2005.08.101 WOS Scopus РИНЦ ANCAN OpenAlex
Electron Structure of Oxygen Complexes of Ferrous Ion Center
Chemical Physics Letters. 2005. V.414. N4-6. P.434-437. DOI: 10.1016/j.cplett.2005.08.101 WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
| Submitted: | Jul 17, 2005 |
| Published online: | Sep 15, 2005 |
| Published print: | Oct 14, 2005 |
Identifiers:
| Web of science: | WOS:000232508900034 |
| Scopus: | 2-s2.0-25844503526 |
| Elibrary: | 13497881 |
| Chemical Abstracts: | 2005:1058238 |
| Chemical Abstracts (print): | 143:366797 |
| OpenAlex: | W2090905614 |