ioChem-Find: Rhodium-Catalysed ortho-Alkynylation of Nitroarenes

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

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Title	Author(s)	Program	Method(s)	Basis Set	Energy
/Paper/Outputs_Inputs_CGET/II_NO2_Cpstar II_NO2_Cpstar	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1408.20271049; Eh
/Paper/Outputs_Inputs_CGET/II_NO2_Cpstar II_NO2_Cpstar_spbs	García, Cristina	Gaussian; 09	RwB97XD	GENECP	-1408.5367725; Eh
/Paper/Outputs_Inputs_CGET/S34 S34_spbs	García, Cristina	Gaussian; 09	RwB97XD	GENECP	-1314.6061746; Eh
/Paper/Outputs_Inputs_CGET/S34 S34	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1314.30474815; Eh
/Paper/Outputs_Inputs_CGET/AgI AgI_spbs	García, Cristina	Gaussian; 09	RwB97XD	GENECP	-157.2362653; Eh
/Paper/Outputs_Inputs_CGET/AgI AgI	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	RwB97XD	LANL2DZ GENECP	-157.233292641; Eh
/Paper/Outputs_Inputs_CGET/S33 S33	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1099.04343646; Eh
/Paper/Outputs_Inputs_CGET/S33 S33_spbs	García, Cristina	Gaussian; 09	RwB97XD	GENECP	-1099.2789928; Eh
/Paper/Outputs_Inputs_CGET/S5 S5	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1727.77865837; Eh
/Paper/Outputs_Inputs_CGET/S5 S5_spbs	García, Cristina	Gaussian; 09	RwB97XD	GENECP	-1728.1253832; Eh
/Paper/Outputs_Inputs_CGET/S2 S2_spbs	García, Cristina	Gaussian; 09	RwB97XD	GENECP	-1007.4181572; Eh
/Paper/Outputs_Inputs_CGET/S2 S2	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1007.18188286; Eh
/Paper/Outputs_Inputs_CGET/S32 S32	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-852.141380070; Eh
/Paper/Outputs_Inputs_CGET/S32 S32_spbs	García, Cristina	Gaussian; 09	RwB97XD	GENECP	-852.3248739; Eh
/Paper/Outputs_Inputs_CGET/3j 3j_spbs	García, Cristina	Gaussian; 09	RwB97XD	GENECP	-1157.4241291; Eh
/Paper/Outputs_Inputs_CGET/3j 3j	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	RwB97XD	6-31G(D,P) GENECP	-1157.19816694; Eh
/Paper/Outputs_Inputs_CGET/TSCH2_4 TSCH2_4_spbs	García, Cristina	Gaussian; 09	RwB97XD	GENECP	-1688.7549395; Eh
/Paper/Outputs_Inputs_CGET/TSCH2_4 TSCH2_4	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1688.41658715; Eh
/Paper/Outputs_Inputs_CGET/VI_prima/NBO VI_prima	García, Cristina	Gaussian; 09	RwB97XD	GENECP	-1473.3254834; Eh
/Paper/Outputs_Inputs_CGET/VI_prima VI_prima	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1473.32548338; Eh