A computational mapping of the R–NHC coupling pathway – the key process in the evolution of Pd/NHC catalytic systems
Publication type: Journal Article
Publication date: 2022-09-01
scimago Q3
wos Q3
SJR: 0.305
CiteScore: 3.0
Impact factor: 1.7
ISSN: 09599436, 1364551X
General Chemistry
Abstract
C–C coupling reactions are of great importance in metal-catalyzed synthetic transformations. Reductive elimination of two carbon centers is the key stage, which takes place in the metal coordination sphere. In the present study, we provide a detailed analysis of nonclassical R–NHC coupling in the model (NHC)Pd ii (Ph)(X)(Solv) complex, which is a representative intermediate of the Mizoroki–Heck and cross-coupling reactions. This C–C bond formation stage proceeds as Ph ligand movement and insertion into the Pd–NHC bond, rather than classical C–C coupling. Based on the analysis by the quantum theory of atoms in molecules (QTAIM) of the reaction path structures, the atomic rearrangements and alterations in the electronic system during the R–NHC coupling process were characterized in detail.
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Total citations:
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Citations from 2024:
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(42.86%)
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Kostyukovich A. Yu., Gordeev E. I., Ananikov V. P. A computational mapping of the R–NHC coupling pathway – the key process in the evolution of Pd/NHC catalytic systems // Mendeleev Communications. 2022. Vol. 32. No. 5. pp. 571-575.
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Kostyukovich A. Yu., Gordeev E. I., Ananikov V. P. A computational mapping of the R–NHC coupling pathway – the key process in the evolution of Pd/NHC catalytic systems // Mendeleev Communications. 2022. Vol. 32. No. 5. pp. 571-575.
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TY - JOUR
DO - 10.1016/j.mencom.2022.09.001
UR - https://doi.org/10.1016/j.mencom.2022.09.001
TI - A computational mapping of the R–NHC coupling pathway – the key process in the evolution of Pd/NHC catalytic systems
T2 - Mendeleev Communications
AU - Kostyukovich, Alexander Yu
AU - Gordeev, Evgeniy I
AU - Ananikov, Valentine P.
PY - 2022
DA - 2022/09/01
PB - OOO Zhurnal "Mendeleevskie Soobshcheniya"
SP - 571-575
IS - 5
VL - 32
SN - 0959-9436
SN - 1364-551X
ER -
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BibTex (up to 50 authors)
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@article{2022_Kostyukovich,
author = {Alexander Yu Kostyukovich and Evgeniy I Gordeev and Valentine P. Ananikov},
title = {A computational mapping of the R–NHC coupling pathway – the key process in the evolution of Pd/NHC catalytic systems},
journal = {Mendeleev Communications},
year = {2022},
volume = {32},
publisher = {OOO Zhurnal "Mendeleevskie Soobshcheniya"},
month = {sep},
url = {https://doi.org/10.1016/j.mencom.2022.09.001},
number = {5},
pages = {571--575},
doi = {10.1016/j.mencom.2022.09.001}
}
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MLA
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Kostyukovich, Alexander Yu., et al. “A computational mapping of the R–NHC coupling pathway – the key process in the evolution of Pd/NHC catalytic systems.” Mendeleev Communications, vol. 32, no. 5, Sep. 2022, pp. 571-575. https://doi.org/10.1016/j.mencom.2022.09.001.