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

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

RSC Adv. 2022 Jan 5;12(2):1005-1010. doi: 10.1039/d1ra08153e. eCollection 2021 Dec 22.

Authors

Li Hui^{1

2}, He Yuhan¹, Wang Jiaqi¹

Affiliations

¹ College of Chemistry and Chemical Engineering, North Minzu University Yinchuan China [email protected].
² Key Laboratory of Chemical Engineering and Technology, North Minzu University State Ethnic Affairs Commission Yinchuan China.

Abstract

Density functional theory is used to study the bis-silylation of alkyne catalysed by a transition metal nickel-organic complex. The active catalyst, organic ligand, reaction mechanism, and rate-determining step were discussed with regard to dynamics and thermodynamics. COD or SIPr (COD = cyclooctadiene, SIPr = 1,3-bis(2,6-diisopropyl-phenyl)-4,5-dihydroimidazol-2-ylidene) coordination with Ni will greatly reduce the energy barrier of the Si-Si insertion step, that is, ΔΔG reaches 15.5 kcal mol^-1. Furthermore, the structure of alkynes will change the energy barrier of the alkyne insertion step.