Theoretical investigation on the effect of the ligand on bis-silylation of C(sp)–C(sp) by Ni complexes

Li, Hui; He, Yuhan; Wang, Jiaqi

doi:10.1039/d1ra08153e

Cited by 2 publications

(1 citation statement)

References 37 publications

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“…In 2021, Wang's team 11 conducted a comprehensive study on the mechanism of Ni-NHC-catalyzed 1,2-bis-silylation of internal alkynes (Scheme 2). Their research revealed that irrespective of the initial ligand (COD or NHC), the mechanism of 1,2-bis-silylation involves five major steps: TMDQ insertion, one-step oxidative addition, alkyne insertion, one-step reductive elimination, and regeneration of Ni-NHC catalysts ultimately lead to the Z-product.…”

Section: ■ Introductionmentioning

confidence: 99%

A Theoretical Study on the 1,2-Bis-Silylation of Internal Alkynes Catalyzed by Ni-NHC: Understanding the Influential Factors on Catalyst Conversion, Stability, and Reactivity

Zhou,

Cui,

Yang

et al. 2024

Organometallics

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In this study, we explored the reaction mechanism of Ni-NHC-catalyzed 1,2-bis-silylation of internal alkynes, comparing and discussing the reactivity and stability of various Ni-NHC catalysts. The following conclusions were drawn: (1) The reaction mechanism of 1,2-bissilylation of internal alkynes remains consistent across different catalyst structures, highlighting that the substrate is the primary factor influencing the catalyst's existence form; (2) Among various Ni-NHC catalysts, [Ni(NHC) 2 ] emerges as the most stable structure, while [Ni(NHC)(η 2 -COD)] exhibits the highest catalytic activity. This underscores the significance of maintaining M-(η 2 -COD) ligand bonding for enhancing the catalytic activity of the catalysts.

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Section: ■ Introductionmentioning

confidence: 99%

A Theoretical Study on the 1,2-Bis-Silylation of Internal Alkynes Catalyzed by Ni-NHC: Understanding the Influential Factors on Catalyst Conversion, Stability, and Reactivity

Zhou,

Cui,

Yang

et al. 2024

Organometallics

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Migration Mechanism of the B−H Activation of Carboranes

Tang

2022

Eur J Inorg Chem

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Density functional theory was used to investigate the possible migration mechanism of the BÀ H activation on carboranes. The effects of inducing groups, mediating atoms and ligands were clarified, and the specific reaction process and driving force of transition metal migration in carboranes were explored. The study of thermodynamics, dynamics, wave function analysis and bond order showed that hydrogen atoms and ligands had remarkable effects on metal migration in carboranes. Results indicated that the transition metal complexes can migrate between B/B or C/B mediated by H-atom, which contributes to the regioselective BÀ H activation of carboranes.

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Theoretical investigation on the effect of the ligand on bis-silylation of C(sp)–C(sp) by Ni complexes

Abstract: Density functional theory (DFT) is used to study the bis-silylation of alkynes catalyzed by a transition metal nickel–organic complex; the active catalyst, the organic ligand, the reaction mechanism, and rate-determining step are discussed in this paper.

Cited by 2 publications

References 37 publications

A Theoretical Study on the 1,2-Bis-Silylation of Internal Alkynes Catalyzed by Ni-NHC: Understanding the Influential Factors on Catalyst Conversion, Stability, and Reactivity

A Theoretical Study on the 1,2-Bis-Silylation of Internal Alkynes Catalyzed by Ni-NHC: Understanding the Influential Factors on Catalyst Conversion, Stability, and Reactivity

Migration Mechanism of the B−H Activation of Carboranes

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