Evaluation of the Catalytic Activity

The reaction mechanism for formation of cyclic carbonates from CO2 and 1,2-epoxyhexane catalyzed by the [Al(amino-triphenolate)]/NBu4I binary system has been investigated by using Density Functional Theory (DFT) based methods. A monometallic mechanism is proposed and the main steps of the reaction are described in detail. The energetic span model (δE) was used to theoretically determine the turnover frequencies (TOFs) of the catalytic cycle and to evaluate the efficiency of the aluminum complex in mediating the CO2 addition reaction. Our findings indicate that entropy changes in solution must be included in order to compute TOF values in line with the experimental results.

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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-110

This dataset derived results are published in:

Manuscript title: Entropic corrections for the evaluation of the catalytic activity in the Al(III) catalysed formation of cyclic carbonates from CO2 and epoxides

Journal: Catal. Sci. Technol.

DOI: 10.1039/c9cy01285k

PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg/Gas_Opt/B3LYP/CC/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01RB3LYP--499.8093339; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/CC CCGonzález Fabra, JoanGaussian; 09; EM64L-G09RevA.02RB3LYP--499.799288481; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/FC/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01RB3LYP6-311G**-1679.8273796; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/FC FCGonzález Fabra, JoanGaussian; 09; EM64L-G09RevA.02RB3LYP6-311G**-1679.80447689; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/IC/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01RB3LYP6-311G**-1491.1613417; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/IC ICGonzález Fabra, JoanGaussian; 09; EM64L-G09RevA.02RB3LYP6-311G**-1491.14619951; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/Int1/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01RB3LYP6-311G**-1502.732974; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/Int1 Int1González Fabra, JoanGaussian; 09; EM64L-G09RevA.02RB3LYP6-311G**-1502.67692450; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/Int2/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01RB3LYP6-311G**-1691.3688454; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/Int2 Int2González Fabra, JoanGaussian; 09; EM64L-G09RevA.02RB3LYP6-311G**-1691.31212687; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/Int2_l/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01RB3LYP6-311G**-1691.3791992; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/Int2_l Int2_lGonzález Fabra, JoanGaussian; 09; EM64L-G09RevA.02RB3LYP6-311G**-1691.31771559; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/Reactants/Cat/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01RB3LYP6-311G**-1179.984843; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/Reactants/Cat CatGonzález Fabra, JoanGaussian; 09; EM64L-G09RevA.02RB3LYP6-311G**-1179.96661661; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/Reactants/CO2/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01RB3LYP--188.6434599; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/Reactants/CO2 CO2González Fabra, JoanGaussian; 09; EM64L-G09RevA.02RB3LYP--188.641138787; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/Reactants/Epoxyhexane/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01RB3LYP--311.1398549; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/Reactants/Epoxyhexane EpoxyhexaneGonzález Fabra, JoanGaussian; 09; EM64L-G09RevA.02RB3LYP--311.136170372; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/Reactants/Iodide/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01RB3LYP--11.5658994; Eh
thumbnail.jpeg/Gas_Opt/B3LYP/Reactants/Iodide IodideGonzález Fabra, JoanGaussian; 09; EM64L-G09RevA.02RB3LYP--11.4721100599; Eh
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