Ru_homocoupling_iochemAccelerated Ru?Cu trinuclear cooperative C?H bond functionalization of carbazoles: a kinetic and computational investigation

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

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg10tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3434.55927067; Eh
thumbnail.jpegTS10t-11tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3434.53219576; Eh
thumbnail.jpeg22tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3434.56067756; Eh
thumbnail.jpeg20tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1607.97597409; Eh
thumbnail.jpeg17tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-861.698599367; Eh
thumbnail.jpeg4tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1595.31391062; Eh
thumbnail.jpeg15tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1383.56254280; Eh
thumbnail.jpeg6tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-2917.29958620; Eh
thumbnail.jpeg13tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-2630.37502707; Eh
thumbnail.jpegcarbazoleFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-517.221969605; Eh
thumbnail.jpegTS8t-9tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3663.58465449; Eh
thumbnail.jpegHOAcFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-229.029637975; Eh
thumbnail.jpeg11tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3434.58993651; Eh
thumbnail.jpegTS8t-9t-C4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3663.57547132; Eh
thumbnail.jpeg2tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1824.36999735; Eh
thumbnail.jpegTS2t-3tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1824.36177801; Eh
thumbnail.jpeg14tFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1383.53695788; Eh
thumbnail.jpegTS10t-11t-C2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-3434.52071700; Eh
thumbnail.jpegC6H6RuCl2_dimerFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB97D6-311++G**-2493.62212413; Eh
thumbnail.jpegTS19t-20tOHFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB97D6-311++G**-1607.94480591; Eh
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