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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. / Kovalskii, V.; Shubin, A.; Chen, Y. et al.

In: Chemical Physics Letters, Vol. 679, 01.07.2017, p. 193-199.

Research output: Contribution to journal › Article › peer-review

Harvard

Kovalskii, V, Shubin, A, Chen, Y, Ovchinnikov, D, Ruzankin, SP, Hasegawa, J, Zilberberg, I & Parmon, VN 2017, '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, vol. 679, pp. 193-199. https://doi.org/10.1016/j.cplett.2017.05.002

APA

Kovalskii, V., Shubin, A., Chen, Y., Ovchinnikov, D., Ruzankin, S. P., Hasegawa, J., Zilberberg, I., & Parmon, V. N. (2017). 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, 679, 193-199. https://doi.org/10.1016/j.cplett.2017.05.002

Vancouver

Kovalskii V, Shubin A, Chen Y, Ovchinnikov D, Ruzankin SP, Hasegawa J et al. 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 Jul 1;679:193-199. doi: 10.1016/j.cplett.2017.05.002

Author

Kovalskii, V. ; Shubin, A. ; Chen, Y. et al. / 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. In: Chemical Physics Letters. 2017 ; Vol. 679. pp. 193-199.

BibTeX

@article{3f3cbb07ae6d4f5a8b3b9b2742e4220d,
title = "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",
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[dbnd]O and the oxyl state correlates with the energy barrier of the H-abstraction from methane.",
keywords = "HYDROGEN-ATOM TRANSFER, CATALYTIC-OXIDATION, PAIRED ORBITALS, HYDROXIDE, ENZYMES, WATER, DETERMINANT, PREDICTIONS, CHEMISTRY, DIOXYGEN",
author = "V. Kovalskii and A. Shubin and Y. Chen and D. Ovchinnikov and Ruzankin, {S. Ph} and J. Hasegawa and I. Zilberberg and Parmon, {V. N.}",
year = "2017",
month = jul,
day = "1",
doi = "10.1016/j.cplett.2017.05.002",
language = "English",
volume = "679",
pages = "193--199",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",

}

RIS

TY - JOUR

T1 - Hidden radical reactivity of the [FeO]2+ group in the H-abstraction from methane

T2 - DFT and CASPT2 supported mechanism by the example of model iron (hydro)oxide species

AU - Kovalskii, V.

AU - Shubin, A.

AU - Chen, Y.

AU - Ovchinnikov, D.

AU - Ruzankin, S. Ph

AU - Hasegawa, J.

AU - Zilberberg, I.

AU - Parmon, V. N.

PY - 2017/7/1

Y1 - 2017/7/1

N2 - 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[dbnd]O and the oxyl state correlates with the energy barrier of the H-abstraction from methane.

AB - 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[dbnd]O and the oxyl state correlates with the energy barrier of the H-abstraction from methane.

KW - HYDROGEN-ATOM TRANSFER

KW - CATALYTIC-OXIDATION

KW - PAIRED ORBITALS

KW - HYDROXIDE

KW - ENZYMES

KW - WATER

KW - DETERMINANT

KW - PREDICTIONS

KW - CHEMISTRY

KW - DIOXYGEN

UR - http://www.scopus.com/inward/record.url?scp=85019054000&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2017.05.002

DO - 10.1016/j.cplett.2017.05.002

M3 - Article

AN - SCOPUS:85019054000

VL - 679

SP - 193

EP - 199

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

ER -

ID: 10192839