Mechanistic Insights into the Carbon Dioxide-Cyclohexene Oxide Copolymerization reaction

A detailed study on the mechanism for the alternating copolymerization of cyclohexene oxide (CHO) and CO2 mediated by a [Al{amino‐tri(phenolate)}]/NBu4I binary catalyst system has been carried out using density functional theory (DFT) based methods.

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-17

This dataset derived results are published in:

Manuscript title: Mechanistic Insights into the Carbon Dioxide-Cyclohexene Oxide Copolymerization reaction: Is one Metal Center enough?

Journal: ChemSusChem

DOI: 10.1002/cssc.20160152

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/Monometallic/TS_p/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1999.15656854; Eh
thumbnail.jpeg/Monometallic/TS_p TS_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-1999.09927272; Eh
thumbnail.jpeg/Monometallic/IC_p/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1999.20111907; Eh
thumbnail.jpeg/Monometallic/IC_p IC_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-1999.14258026; Eh
thumbnail.jpeg/Monometallic/TS_p_/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1999.20080559; Eh
thumbnail.jpeg/Monometallic/TS_p_ TS_p_González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-1999.14367630; Eh
thumbnail.jpeg/Monometallic/Product/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1999.20464530; Eh
thumbnail.jpeg/Monometallic/Product ProductGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-1999.14769364; Eh
thumbnail.jpeg/Monometallic/Int_p/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1999.19221899; Eh
thumbnail.jpeg/Monometallic/Int_p Int_pGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-1999.13875041; Eh
thumbnail.jpeg/Initiation_Insertion/TS3/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1689.42346906; Eh
thumbnail.jpeg/Initiation_Insertion/TS3 TS3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-1689.36764585; Eh
thumbnail.jpeg/Initiation_Insertion/Int3/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1689.43986244; Eh
thumbnail.jpeg/Initiation_Insertion/Int3 Int3González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-1689.38427670; Eh
thumbnail.jpeg/Initiation_Insertion/Int2/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1689.44297229; Eh
thumbnail.jpeg/Initiation_Insertion/Int2 Int2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-1689.38273531; Eh
thumbnail.jpeg/Initiation_Insertion/Int1/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1500.90733441; Eh
thumbnail.jpeg/Initiation_Insertion/Int1 Int1González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization MinimumRB97D36-311G**-1500.85161887; Eh
thumbnail.jpeg/Initiation_Insertion/TS2/SOLV SOLVGonzález Fabra, JoanGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D36-311G**-1689.43578948; Eh
thumbnail.jpeg/Initiation_Insertion/TS2 TS2González Fabra, JoanGaussian; 09; EM64L-G09RevD.01Geometry optimization TSRB97D36-311G**-1689.38236198; Eh
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