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

Share - copy and redistribute the material in any medium or format. Adapt - remix, transform, and build upon the material for any purpose, even commercially. The licensor cannot revoke these freedoms as long as you follow the license terms.

Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-68

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

Browse
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 37
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg8-Mar-2018StyreneFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311+G**-309.616404607; Eh
thumbnail.jpeg8-Mar-2018ProductFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311+G**-610.854842499; Eh
thumbnail.jpeg8-Mar-2018c3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1875.07453551; Eh
thumbnail.jpeg8-Mar-2018_IPrNi(I)Cl(sty)_Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1627.47520112; Eh
thumbnail.jpeg8-Mar-2018c7Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1468.40758045; Eh
thumbnail.jpeg8-Mar-2018_IPrNi(I)Cl_Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1317.83890690; Eh
thumbnail.jpeg8-Mar-2018c8Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1875.08561351; Eh
thumbnail.jpeg8-Mar-2018IndolateFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311+G**-363.255727345; Eh
thumbnail.jpeg8-Mar-2018c2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1875.09108798; Eh
thumbnail.jpeg8-Mar-2018TS-c7p-styFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1777.99759236; Eh
thumbnail.jpeg8-Mar-20182bFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-3131.02221906; Eh
thumbnail.jpeg8-Mar-2018c6Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1468.42811772; Eh
thumbnail.jpeg8-Mar-20181Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1476.85366829; Eh
thumbnail.jpeg8-Mar-2018Cl-Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311+G**-460.342256873; Eh
thumbnail.jpeg8-Mar-2018PyClFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRwB97XD6-311+G**-707.871622305; Eh
thumbnail.jpeg8-Mar-2018c7pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1778.02336460; Eh
thumbnail.jpeg8-Mar-2018c1Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1167.18298701; Eh
thumbnail.jpeg8-Mar-2018c5Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1928.77892662; Eh
thumbnail.jpeg8-Mar-2018c2pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-857.496118608; Eh
thumbnail.jpeg8-Mar-2018c6pFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureONIOM; wB97XD; UFF6-311+G**-1468.41507785; Eh
Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 37
RSS Feed RSS Feed RSS Feed