Theoretical structural and electronic analyses with emphasis on the reactivity of iron oxide prototypes in methane C-H bond activation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F62690094%3A18450%2F17%3A50005702" target="_blank" >RIV/62690094:18450/17:50005702 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1007/s11144-016-1103-9" target="_blank" >http://dx.doi.org/10.1007/s11144-016-1103-9</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1007/s11144-016-1103-9" target="_blank" >10.1007/s11144-016-1103-9</a>
Alternative languages
Result language
angličtina
Original language name
Theoretical structural and electronic analyses with emphasis on the reactivity of iron oxide prototypes in methane C-H bond activation
Original language description
In the present work, a detailed theoretical investigation using B3LYP, CCSD(T) and ZORA-B3LYP calculations has been performed in order to investigate activation processes of methane C-H bond by iron oxide prototype series: FeOmn+ (m = 1, 2; n = 0, 1, 2). The main results indicate that, in accordance with previous experimental findings, only FeO+ monoxide is kinetically and thermodynamically feasible through the hydrogen abstraction mechanism, with an already known pathway described as "oxidative hydrogen migration". The overall results indicate better thermodynamic and kinetic conditions for all iron monoxides, in relation to iron dioxides. Based on the energy values and the structural parameters, the 4-center abstraction mechanism should be thermodynamically more favorable in relation to the direct abstraction mechanism, due to the lack of Fe-C interaction for the direct abstraction mechanism. The AIM calculations indicate a larger ionic character for the Fe-O+ chemical bond, whereas a mixed participation, relative to ionic and covalent character, was found in chemical bonds of the remaining iron oxides.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2017
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
REACTION KINETICS MECHANISMS AND CATALYSIS
ISSN
1878-5190
e-ISSN
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Volume of the periodical
120
Issue of the periodical within the volume
1
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
14
Pages from-to
195-208
UT code for WoS article
000396938800014
EID of the result in the Scopus database
2-s2.0-84994158674