Collection of: Mechanistic Insights into the Ceria-catalyzed Synthesis of Carbamates as Polyurethane Precursors

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The original dataset source can be reviewed here
Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-118

This dataset derived results are published in:

Manuscript title: Mechanistic Insights into the Ceria-catalyzed Synthesis of Carbamates as Polyurethane Precursors

PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg/Methoxycarbonylation_of_TDA_to_MC1 MC1_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexDFT--1332.70062033; eV
thumbnail.jpeg/DMC_selective_dissociation Adsorbed_DMC_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexDFT--1245.06489668; eV
thumbnail.jpeg/DMC_selective_dissociation Adsorbed_DMC_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexDFT--797.45721170; eV
thumbnail.jpeg/DMC_selective_dissociation Adsorbed_DMC_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexDFT--1609.18869939; eV
thumbnail.jpeg/DMC_selective_dissociation Dissociated_DMC_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexDFT--1245.15881721; eV
thumbnail.jpeg/DMC_selective_dissociation Dissociated_DMC_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexDFT--798.04780765; eV
thumbnail.jpeg/DMC_selective_dissociation Dissociated_DMC_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexDFT--1610.17473549; eV
thumbnail.jpeg/DMC_selective_dissociation TS_dissociation_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexDFT--1244.86858910; eV
thumbnail.jpeg/DMC_selective_dissociation TS_dissociation_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexDFT--797.33200592; eV
thumbnail.jpeg/DMC_selective_dissociation TS_dissociation_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexDFT--1609.07749208; eV
thumbnail.jpeg/DMC_unselective_dissociation TS_dissociation_CH3_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexDFT--1243.54449495; eV
thumbnail.jpeg/DMC_unselective_dissociation TS_dissociation_CH3_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexDFT--796.12637180; eV
thumbnail.jpeg/DMC_unselective_dissociation Dissociated_DMC_to_CH3_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexDFT--797.82399563; eV
thumbnail.jpeg/DMC_unselective_dissociation Dissociated_DMC_to_CH3_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexDFT--1245.39259734; eV
thumbnail.jpeg/Methoxycarbonylation_of_TDA_to_MC2 Adsorbed_TDA_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexDFT--1293.31739839; eV
thumbnail.jpeg/Methoxycarbonylation_of_TDA_to_MC2 Adsorbed_TDA_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexDFT--1208.76913574; eV
thumbnail.jpeg/Methoxycarbonylation_of_TDA_to_MC2 Adsorbed_TDA_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexDFT--1656.60090501; eV
thumbnail.jpeg/Methoxycarbonylation_of_TDA_to_MC2 Dissociated_TDA_111Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexDFT--1292.79856052; eV
thumbnail.jpeg/Methoxycarbonylation_of_TDA_to_MC2 Dissociated_TDA_110Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complexDFT--1209.01408155; eV
thumbnail.jpeg/Methoxycarbonylation_of_TDA_to_MC2 Dissociated_TDA_100Rellán, Marcosvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complexDFT--1656.26361052; eV
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