Hydrogen Abstraction Reactions of the [FeO]2+ Moiety: The Role of the Electronic State Full article
Journal |
Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448 |
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Output data | Year: 2015, Volume: 622, Pages: 69-74 Pages count : 6 DOI: 10.1016/j.cplett.2015.01.024 | ||||
Tags | DENSITY-FUNCTIONAL THEORY; SURFACE OXYGEN FORMATION; OXIDATION REACTIONS; IRON(IV)-OXO COMPLEXES; N2O DECOMPOSITION; FEZSM-5 ZEOLITE; NITROUS-OXIDE; METAL-IONS; IRON; REACTIVITY | ||||
Authors |
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Affiliations |
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Funding (3)
1 | Russian Foundation for Basic Research | 14-03-01110 |
2 | Russian Foundation for Basic Research | 12-03-00063 |
3 | The Ministry of Education and Science of the Russian Federation |
Abstract:
Hydrogen abstraction reactions of the ferryl [FeO]2+ moiety are investigated theoretically using a simple molecular model (OH)2FeO by DFT methods. Obtained thermochemical and structural data are compared with high-level electron-correlated methods: CCSD(T), BD and MCQDPT2. Two bonding patterns are observed: triple oxo-iron bond Fe+≡O+ and single Fesingle bondOradical dot bond with radical oxygen. Predicted thermochemistry and reactivity with H2 and CH4 molecules for the later one fits well with available experimental data on the N2O + FeZSM5 catalytic system.
Cite:
Malykhin S.
Hydrogen Abstraction Reactions of the [FeO]2+ Moiety: The Role of the Electronic State
Chemical Physics Letters. 2015. V.622. P.69-74. DOI: 10.1016/j.cplett.2015.01.024 WOS Scopus РИНЦ
Hydrogen Abstraction Reactions of the [FeO]2+ Moiety: The Role of the Electronic State
Chemical Physics Letters. 2015. V.622. P.69-74. DOI: 10.1016/j.cplett.2015.01.024 WOS Scopus РИНЦ
Dates:
Submitted: | Nov 5, 2014 |
Accepted: | Jan 13, 2015 |
Published online: | Jan 17, 2015 |
Published print: | Feb 16, 2015 |
Identifiers:
Web of science | WOS:000349690200013 |
Scopus | 2-s2.0-84921466697 |
Elibrary | 23968126 |
Chemical Abstracts | 2015:127221 |
Chemical Abstracts (print) | 162:291198 |
OpenAlex | W2025452638 |