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Lewis acid stabilized group 13–15 element analogs of ethylene. / Pomogaeva, Anna V. ; Lisovenko, Anna S.; Zavgorodnii, Artem S.; Timoshkin, Alexey Y.

в: Journal of Computational Chemistry, Том 44, № 3, 01.2023, стр. 218-228.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Pomogaeva, AV, Lisovenko, AS, Zavgorodnii, AS & Timoshkin, AY 2023, 'Lewis acid stabilized group 13–15 element analogs of ethylene', Journal of Computational Chemistry, Том. 44, № 3, стр. 218-228. https://doi.org/10.1002/jcc.26867

APA

Pomogaeva, A. V., Lisovenko, A. S., Zavgorodnii, A. S., & Timoshkin, A. Y. (2023). Lewis acid stabilized group 13–15 element analogs of ethylene. Journal of Computational Chemistry, 44(3), 218-228. https://doi.org/10.1002/jcc.26867

Vancouver

Pomogaeva AV, Lisovenko AS, Zavgorodnii AS, Timoshkin AY. Lewis acid stabilized group 13–15 element analogs of ethylene. Journal of Computational Chemistry. 2023 Янв.;44(3):218-228. https://doi.org/10.1002/jcc.26867

Author

Pomogaeva, Anna V. ; Lisovenko, Anna S. ; Zavgorodnii, Artem S. ; Timoshkin, Alexey Y. / Lewis acid stabilized group 13–15 element analogs of ethylene. в: Journal of Computational Chemistry. 2023 ; Том 44, № 3. стр. 218-228.

BibTeX

@article{c92387a9cee545568f78e299e846dc36,
title = "Lewis acid stabilized group 13–15 element analogs of ethylene",
abstract = "Stabilization of hydrogen-substituted group 13–15 compounds H2EE′H2 (E = B, Al, Ga; E′ = P, As, Sb) by Lewis acids is considered at B3LYP/def2-TZVP, B3LYP-D3/def2-TZVP and M06-2X/def2-TZVP levels of theory. It is shown, that for many Lewis acids additional reactivity beyond the DA complex formation with H2EE′H2 monomer is expected. In case of complexation with E(C6F5)3, F/H exchange reactions with group 13 bound hydrides are predicted to be exothermic and accompanied by the activation energies which are smaller than dissociation of the complex into components. In case of complex formation with transition metal (TM) carbonyls, additional O → Al, TM–C → Al interactions are observed, which in several cases lead to cyclic structures. The most promising candidates for the experimental studies have been identified. Synthetic approaches to the most promising LA-only stabilized compounds are recommended.",
keywords = "donor-acceptor stabilization, group 13–15 hydrides, Lewis acids, reactivity, structures",
author = "Pomogaeva, {Anna V.} and Lisovenko, {Anna S.} and Zavgorodnii, {Artem S.} and Timoshkin, {Alexey Y.}",
note = "Publisher Copyright: {\textcopyright} 2022 Wiley Periodicals LLC.",
year = "2023",
month = jan,
doi = "10.1002/jcc.26867",
language = "English",
volume = "44",
pages = "218--228",
journal = "Journal of Computational Chemistry",
issn = "0192-8651",
publisher = "Wiley-Blackwell",
number = "3",

}

RIS

TY - JOUR

T1 - Lewis acid stabilized group 13–15 element analogs of ethylene

AU - Pomogaeva, Anna V.

AU - Lisovenko, Anna S.

AU - Zavgorodnii, Artem S.

AU - Timoshkin, Alexey Y.

N1 - Publisher Copyright: © 2022 Wiley Periodicals LLC.

PY - 2023/1

Y1 - 2023/1

N2 - Stabilization of hydrogen-substituted group 13–15 compounds H2EE′H2 (E = B, Al, Ga; E′ = P, As, Sb) by Lewis acids is considered at B3LYP/def2-TZVP, B3LYP-D3/def2-TZVP and M06-2X/def2-TZVP levels of theory. It is shown, that for many Lewis acids additional reactivity beyond the DA complex formation with H2EE′H2 monomer is expected. In case of complexation with E(C6F5)3, F/H exchange reactions with group 13 bound hydrides are predicted to be exothermic and accompanied by the activation energies which are smaller than dissociation of the complex into components. In case of complex formation with transition metal (TM) carbonyls, additional O → Al, TM–C → Al interactions are observed, which in several cases lead to cyclic structures. The most promising candidates for the experimental studies have been identified. Synthetic approaches to the most promising LA-only stabilized compounds are recommended.

AB - Stabilization of hydrogen-substituted group 13–15 compounds H2EE′H2 (E = B, Al, Ga; E′ = P, As, Sb) by Lewis acids is considered at B3LYP/def2-TZVP, B3LYP-D3/def2-TZVP and M06-2X/def2-TZVP levels of theory. It is shown, that for many Lewis acids additional reactivity beyond the DA complex formation with H2EE′H2 monomer is expected. In case of complexation with E(C6F5)3, F/H exchange reactions with group 13 bound hydrides are predicted to be exothermic and accompanied by the activation energies which are smaller than dissociation of the complex into components. In case of complex formation with transition metal (TM) carbonyls, additional O → Al, TM–C → Al interactions are observed, which in several cases lead to cyclic structures. The most promising candidates for the experimental studies have been identified. Synthetic approaches to the most promising LA-only stabilized compounds are recommended.

KW - donor-acceptor stabilization

KW - group 13–15 hydrides

KW - Lewis acids

KW - reactivity

KW - structures

UR - http://www.scopus.com/inward/record.url?scp=85128325438&partnerID=8YFLogxK

UR - https://www.mendeley.com/catalogue/76fdf834-1f0a-39a7-b43e-6f33fd51fdb9/

U2 - 10.1002/jcc.26867

DO - 10.1002/jcc.26867

M3 - Article

AN - SCOPUS:85128325438

VL - 44

SP - 218

EP - 228

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

SN - 0192-8651

IS - 3

ER -

ID: 94654792