Abstract:The synthesis of 1,1-diborylalkanes from readily available
alkenes
is an appealing method. The density functional theory (DFT) method
was employed to investigate the reaction mechanism of 1,1-diborylalkanes,
which was synthesized from alkenes and a borane, and the reaction
was catalyzed by a zirconium complex Cp2ZrCl2. The entire reaction is divided into two cycles: dehydrogenative
boration to form vinyl boronate esters (VBEs) and hydroboration of
VBEs. This article focuses on the hydroboration cycle and elabo… Show more
“…Based on our previous computational works on transition metal-catalyzed organic reactions, all the calculations were performed using the Gaussian 09 program. 29–34 The intermediates and transition states were optimized at the ωB97X-D 35 /BS-I level. BS-I denotes that LANL2DZ basis set 36 was adopted for the Co center and the 6-31G* basis set was adopted for all other atoms.…”
Hydroformylation is one of the most important reactions in industrial production. Herein, the density functional theory (DFT) method was employed to investigate two proposed reaction mechanisms of hydroformylation catalyzed by...
“…Based on our previous computational works on transition metal-catalyzed organic reactions, all the calculations were performed using the Gaussian 09 program. 29–34 The intermediates and transition states were optimized at the ωB97X-D 35 /BS-I level. BS-I denotes that LANL2DZ basis set 36 was adopted for the Co center and the 6-31G* basis set was adopted for all other atoms.…”
Hydroformylation is one of the most important reactions in industrial production. Herein, the density functional theory (DFT) method was employed to investigate two proposed reaction mechanisms of hydroformylation catalyzed by...
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