The Crucial Role of Lewis Basicity of N-Heterocyclic Carbenes in the CO2 Hydroboration Reduction: Comprehensive Insights from Density Functional Theory Calculations and Microkinetic Simulations DOI
Lin Zhang, Ming Lei, Zexing Cao

и другие.

ACS Catalysis, Год журнала: 2025, Номер unknown, С. 2772 - 2784

Опубликована: Янв. 31, 2025

The hydroboration reduction of CO2 by HBpin, catalyzed N-heterocyclic carbene (NHC), has been investigated using density functional theory (DFT) calculations and microkinetic simulations. NHC acts as an effective activator for both thus, its adduct, NHC–CO2, function crucial active catalysts in the CO2. Herein, preferences these two have evaluated, catalytic reaction mechanism unveiled. A linear relationship between carbene-type their chemical reactivities is established to screen highly activated species reduction. It found that NHCs, including small molecule activation reduction, are closely related Lewis basicity global nucleophilicity. In addition, simulations performed analyze influence initial stoichiometric ratio temperature on temporal distribution various species. present study suggests a fresh perspective application analogues

Язык: Английский

The Crucial Role of Lewis Basicity of N-Heterocyclic Carbenes in the CO2 Hydroboration Reduction: Comprehensive Insights from Density Functional Theory Calculations and Microkinetic Simulations DOI
Lin Zhang, Ming Lei, Zexing Cao

и другие.

ACS Catalysis, Год журнала: 2025, Номер unknown, С. 2772 - 2784

Опубликована: Янв. 31, 2025

The hydroboration reduction of CO2 by HBpin, catalyzed N-heterocyclic carbene (NHC), has been investigated using density functional theory (DFT) calculations and microkinetic simulations. NHC acts as an effective activator for both thus, its adduct, NHC–CO2, function crucial active catalysts in the CO2. Herein, preferences these two have evaluated, catalytic reaction mechanism unveiled. A linear relationship between carbene-type their chemical reactivities is established to screen highly activated species reduction. It found that NHCs, including small molecule activation reduction, are closely related Lewis basicity global nucleophilicity. In addition, simulations performed analyze influence initial stoichiometric ratio temperature on temporal distribution various species. present study suggests a fresh perspective application analogues

Язык: Английский

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