Ru_homocoupling_iochemAccelerated Ru‐Cu trinuclear cooperative C‐H bond functionalization of carbazoles: a kinetic and computational investigation Collection home page

Collaborative project with Prof. F. W. Patureau (University of Kaiserslautern)

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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-86

This dataset derived results are published in:

Manuscript title: Accelerated Ru‐Cu trinuclear cooperative C‐H bond functionalization of carbazoles: a kinetic and computational investigation

Journal: Chem. Eur. J.

DOI: 10.1002/chem.201802886

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 40
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg13-Jul-201810tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3434.55927067; Eh
thumbnail.jpeg13-Jul-2018TS10t-11tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3434.53219576; Eh
thumbnail.jpeg13-Jul-201822tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3434.56067756; Eh
thumbnail.jpeg13-Jul-201820tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1607.97597409; Eh
thumbnail.jpeg13-Jul-201817tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-861.698599367; Eh
thumbnail.jpeg13-Jul-20184tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1595.31391062; Eh
thumbnail.jpeg13-Jul-201815tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1383.56254280; Eh
thumbnail.jpeg13-Jul-20186tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-2917.29958620; Eh
thumbnail.jpeg13-Jul-201813tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-2630.37502707; Eh
thumbnail.jpeg13-Jul-2018carbazoleFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-517.221969605; Eh
thumbnail.jpeg13-Jul-2018TS8t-9tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3663.58465449; Eh
thumbnail.jpeg13-Jul-2018HOAcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-229.029637975; Eh
thumbnail.jpeg13-Jul-201811tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3434.58993651; Eh
thumbnail.jpeg13-Jul-2018TS8t-9t-C4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3663.57547132; Eh
thumbnail.jpeg13-Jul-20182tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1824.36999735; Eh
thumbnail.jpeg13-Jul-2018TS2t-3tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1824.36177801; Eh
thumbnail.jpeg13-Jul-201814tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1383.53695788; Eh
thumbnail.jpeg13-Jul-2018TS10t-11t-C2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3434.52071700; Eh
thumbnail.jpeg13-Jul-2018C6H6RuCl2_dimerFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-2493.62212413; Eh
thumbnail.jpeg13-Jul-2018TS19t-20tOHFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1607.94480591; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 40
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