Rhodium-Catalysed ortho-Alkynylation of Nitroarenes

Computational mechanistic studies on the Rhodium-Catalysed ortho-Alkynylation of Nitroarenes. These results, together with experimental studies, demonstrate that the reaction proceeds via a turnover-limiting electrophilic C–H metalation ortho to the strongly electron-withdrawing nitro group.

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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-1-158

This dataset derived results are published in:

Manuscript title: Rhodium-Catalysed ortho-Alkynylation of Nitroarenes

Journal: Chem. Sci.

DOI: 10.1039/D1SC04527J

PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/VI_prima VI_prima_spbsGarcía, CristinaGaussian; 09RwB97XDGENECP-1473.6270403; Eh
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/VI/NBO VI_NBOGarcía, Cristina----
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/VI VIGarcía, CristinaGaussian; 09; EM64L-G09RevD.01RwB97XD6-31G(D,P) LANL2DZ GENECP-1886.79322670; Eh
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/VI VI_spbsGarcía, CristinaGaussian; 09RwB97XDGENECP-1887.1400507; Eh
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/S3 S3_spbsGarcía, CristinaGaussian; 09RwB97XDGENECP-1007.413957; Eh
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/S3 S3García, CristinaGaussian; 09; EM64L-G09RevD.01RwB97XD6-31G(D,P) LANL2DZ GENECP-1007.17853786; Eh
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/KIE_110/2_110 2_110García, CristinaGaussian; 09; EM64L-G09RevD.01RwB97XD6-31G(D,P) LANL2DZ GENECP-734.344017649; Eh
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/KIE_110/2_110 2_110_spbsGarcía, CristinaGaussian; 09RwB97XDGENECP-734.4587299; Eh
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/KIE_110/II_H_Cpstar_110 II_H_Cpstar_110_spbsGarcía, CristinaGaussian; 09RwB97XDGENECP-1164.7349345; Eh
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/KIE_110/II_H_Cpstar_110 II_H_Cpstar_110García, CristinaGaussian; 09; EM64L-G09RevD.01RwB97XDGENECP-
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/KIE_110/TS_D_Cpstar_II_III TS_D_Cpstar_II_IIIGarcía, CristinaGaussian; 09; EM64L-G09RevD.01RwB97XDGENECP-
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/KIE_110/TS_D_Cpstar_II_III TS_D_Cpstar_II_III_spbsGarcía, CristinaGaussian; 09RwB97XDGENECP-1164.7029069; Eh
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/KIE_110/1j_d5_110 1j_d5_110García, CristinaGaussian; 09; EM64L-G09RevD.01RwB97XD6-31G(D,P) GENECP-436.615062001; Eh
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/KIE_110/1j_d5_110 1j_d5_110_spbsGarcía, CristinaGaussian; 09RwB97XDGENECP-436.7298145; Eh
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/KIE_110/III_H_Cpstar_110 III_H_Cpstar_110_spbsGarcía, CristinaGaussian; 09RwB97XDGENECP-1164.7319733; Eh
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/KIE_110/III_H_Cpstar_110 III_H_Cpstar_110García, CristinaGaussian; 09; EM64L-G09RevD.01RwB97XDGENECP-
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/KIE_110/TS_H_Cp_II_III_110 TS_H_Cp_II_III_110_spbsGarcía, CristinaGaussian; 09RwB97XDGENECP-968.0826392; Eh
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/KIE_110/TS_H_Cp_II_III_110 TS_H_Cp_II_III_110García, CristinaGaussian; 09; EM64L-G09RevD.01RwB97XDGENECP-
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/KIE_110/1j_110 1j_110_spbsGarcía, CristinaGaussian; 09RwB97XDGENECP-436.7298145; Eh
thumbnail.jpeg/Paper/Outputs_Inputs_CGET/KIE_110/1j_110 1j_110García, CristinaGaussian; 09; EM64L-G09RevD.01RwB97XD6-31G(D,P) GENECP-436.615062001; Eh
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