Elucidating the Mechanism of Aryl Aminations Mediated by NHC- Supported Nickel Complexes: Evidence for a Non-radical Ni(0)/Ni(II) Pathway

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This dataset derived results are published in:

Manuscript title: Elucidating the Mechanism of Aryl Aminations Mediated by NHC-Supported Nickel Complexes: Evidence for a Non-radical Ni(0)/Ni(II) Pathway

Journal: ACS Catal.

DOI: 10.1021/acscatal.8b00856

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpegStyreneFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311+G**-309.616404607; Eh
thumbnail.jpegProductFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311+G**-610.854842499; Eh
thumbnail.jpegc3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1875.07453551; Eh
thumbnail.jpeg_IPrNi(I)Cl(sty)_Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1627.47520112; Eh
thumbnail.jpegc7Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1468.40758045; Eh
thumbnail.jpeg_IPrNi(I)Cl_Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1317.83890690; Eh
thumbnail.jpegc8Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1875.08561351; Eh
thumbnail.jpegIndolateFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311+G**-363.255727345; Eh
thumbnail.jpegc2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1875.09108798; Eh
thumbnail.jpegTS-c7p-styFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1777.99759236; Eh
thumbnail.jpeg2bFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-3131.02221906; Eh
thumbnail.jpegc6Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1468.42811772; Eh
thumbnail.jpeg1Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1476.85366829; Eh
thumbnail.jpegCl-Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311+G**-460.342256873; Eh
thumbnail.jpegPyClFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311+G**-707.871622305; Eh
thumbnail.jpegc7pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1778.02336460; Eh
thumbnail.jpegc1Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1167.18298701; Eh
thumbnail.jpegc5Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1928.77892662; Eh
thumbnail.jpegc2pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-857.496118608; Eh
thumbnail.jpegc6pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1468.41507785; Eh
Collection's Items (Sorted by in order): 1 to 20 of 37
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