Evaluation of the Catalytic Activity Collection home page

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: What does it Matter in the Evaluation of the Catalytic Activity: the Al(III) Catalyzed Formation of Cyclic Carbonates from CO2 and Epoxides as a Trial Reaction

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 143
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required30-Jan-2019/Gas_Opt/B3LYP/CC/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--499.8093339; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/CC CCGonzález Fabra, JoanGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--499.799288481; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/FC/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311G**-1679.8273796; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/FC FCGonzález Fabra, JoanGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP6-311G**-1679.80447689; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/IC/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311G**-1491.1613417; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/IC ICGonzález Fabra, JoanGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP6-311G**-1491.14619951; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/Int1/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311G**-1502.732974; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/Int1 Int1González Fabra, JoanGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP6-311G**-1502.67692450; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/Int2/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311G**-1691.3688454; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/Int2 Int2González Fabra, JoanGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP6-311G**-1691.31212687; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/Int2_l/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311G**-1691.3791992; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/Int2_l Int2_lGonzález Fabra, JoanGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP6-311G**-1691.31771559; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/Reactants/Cat/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311G**-1179.984843; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/Reactants/Cat CatGonzález Fabra, JoanGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP6-311G**-1179.96661661; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/Reactants/CO2/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--188.6434599; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/Reactants/CO2 CO2González Fabra, JoanGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--188.641138787; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/Reactants/Epoxyhexane/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--311.1398549; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/Reactants/Epoxyhexane EpoxyhexaneGonzález Fabra, JoanGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRB3LYP--311.136170372; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/Reactants/Iodide/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP--11.5658994; Eh
Login required30-Jan-2019/Gas_Opt/B3LYP/Reactants/Iodide IodideGonzález Fabra, JoanGaussian; 09; EM64L-G09RevA.02Single point StructureRB3LYP--11.4721100599; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 143
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