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.

CC-BY-4.0

The original dataset source can be reviewed here
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

View as
    • ROOT
      • Bimetallic
        • Carbonyl
          • Int_p
            • SOLV
          • Product
            • SOLV
          • TS_p
            • SOLV
        • IC_p
          • NBO
          • SOLV
        • Insertion_2CO2
          • polycho
            • alternativo
              • ts_isom
                • 6_31G
                  • scan
            • ts_isom
              • 6_31G
                • prova3
                • scan
        • O_Al
          • Int_p
            • SOLV
          • Product
            • SOLV
          • TS_p
            • SOLV
      • Cyclic_Carbonate
        • SOLV
        • TS_CC
          • CO2_CHO_Copolymerization
            • TS_CC
              • SOLV
                • Int1
                  • CC
                    • Initiation_Insertion
                      • Cyclic_Carbonate
                        • CC
                          • IC
                            • CO2_CHO_Copolymerization
                              • Cyclic_Carbonate
      • Dimer
        • Al_Cl_Cl
          • Insertion
            • Int2
              • SOLV
            • Int3
              • SOLV
            • TS2
              • FAIL
              • Frozen
              • SOLV
            • TS3
              • SOLV
          • Poly
            • Dec_TS
              • SOLV
            • IC_p
              • SOLV
            • Int_p
              • SOLV
            • Product
              • SOLV
            • Scans
              • Scan2
                • Sum
              • Scan_isom
            • TS_p
              • SOLV
          • RO
            • IC
              • SOLV
            • Int1
              • SOLV
            • TS
              • SOLV
          • Reactants
            • CAT
              • SOLV
            • CHO
              • SOLV
            • CO2
              • SOLV
            • Chloride
              • SOLV
            • Dimer
              • SOLV
        • Al_Cl_I
          • Insertion
            • Extra
              • Ensemble
              • Int2
                • SOLV
              • Int2_a
                • SOLV_Linear
              • Int2_b
                • SOLV
              • Int2_chelate
              • QST3
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                  • Close
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                • Scan2
                  • Decoordination
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                • SOLV_TS
            • Int2
              • SOLV
            • Int3
              • SOLV
            • TS2
              • SOLV
            • TS3
              • SOLV
          • Poly
            • Carbonate_2CO2
              • SOLV
            • Extra
              • Break
                • Sum
                  • Freq
              • IC_p_isom
              • ICp1
                • Next
              • ICp2
            • Final_Product
              • SOLV
            • IC_p
              • SOLV
            • Int_p
              • SOLV
            • Product
              • SOLV
            • Scans
              • Scan
                • Freq
              • Scan2
                • Sum
                  • Freq
                    • FAIL
                      • Opt
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            • TS_p
              • SOLV
            • TS_p_
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          • RO
            • IC
              • SOLV
            • Int1
              • SOLV
            • TS
              • SOLV
          • Reactants
            • CAT
              • SOLV
            • CHO
              • SOLV
            • CO2
              • SOLV
            • Dimer
              • SOLV
            • Iodide
              • SOLV
        • Al_H_I
          • Insertion
            • Int2
              • SOLV
            • Int3
              • SOLV
            • TS2
              • FAIL
                • Frozen
              • Freq
              • SOLV
              • Scan
            • TS3
              • FAIL
              • SOLV
          • Poly
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              • SOLV
            • IC_p
              • SOLV
            • Int_p
              • SOLV
            • Product
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              • SOLV
          • RO
            • IC
              • SOLV
            • Int1
              • Frozen
              • SOLV
            • TS
              • SOLV
          • Reactants
            • CAT
              • SOLV
            • CHO
            • CO2
              • SOLV
            • Dimer
              • SOLV
            • Iodide
              • SOLV
        • Al_Me_Cl
          • Insertion
            • Int2
              • SOLV
            • Int3
              • SOLV
            • TS2
              • FAIL
              • SOLV
              • Scan
            • TS3
              • SOLV
          • Poly
            • Dec_TS
              • SOLV
            • IC_p
              • SOLV
            • Int_p
              • SOLV
            • Product
              • SOLV
            • Scans
              • Scan2
                • Sum
              • Scan_isom
            • TS_p
              • SOLV
          • RO
            • IC
              • SOLV
            • Int1
              • SOLV
            • TS
              • SOLV
          • Reactants
            • CAT
              • SOLV
            • CHO
              • SOLV
            • CO2
              • SOLV
            • Chloride
              • SOLV
            • Dimer
              • SOLV
        • Al_Me_I
          • Insertion
            • Int2
              • SOLV
            • Int3
              • SOLV
            • Scan
            • TS2
              • SOLV
            • TS3
              • FAIL
              • Frozen
              • SOLV
          • Poly
            • Dec_TS
              • SOLV
            • IC_p
              • SOLV
            • Int_p
              • SOLV
            • Product
              • SOLV
            • Scans
              • Scan2
                • Sum
              • Scan_isom
            • TS_p
              • SOLV
          • RO
            • IC
              • SOLV
            • Int1
              • SOLV
            • TS
              • SOLV
          • Reactants
            • CAT
              • SOLV
            • CHO
              • SOLV
            • CO2
              • SOLV
            • Dimer
              • SOLV
            • Iodide
              • SOLV
      • Initiation_Insertion
        • IC
          • SOLV
        • Int1
          • SOLV
        • Int2
          • SOLV
        • Int3
          • SOLV
        • TS1
          • SOLV
        • TS2
          • SOLV
        • TS3
          • SOLV
      • Monometallic
        • IC_p
          • SOLV
        • Int_p
          • SOLV
        • Product
          • SOLV
        • TS_p
          • SOLV
        • TS_p_
          • SOLV
      • Reactants
        • CHO
          • SOLV
        • CO2
          • SOLV
        • Catalyst
          • SOLV
        • Iodide
          • SOLV