Halide Abstraction Competes with Oxidative Addition in the Reactions of Aryl Halides with [Ni(PMenPh(3-n))4]

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Please use this identifier to cite or link to this collection: doi:10.19061/iochem-bd-1-55

This dataset derived results are published in:

Manuscript title: Halide Abstraction Competes with Oxidative Addition in the Reactions of Aryl Halides with [Ni(PMenPh(3-n))4]

Journal: Chem. Eur. J.

DOI: Reactions of Aryl Halides with [Ni(PMenPh(3-n))4] 10.1002/chem.201702331

PreviewTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetLinksEnergySolv.Vibr.Orb.
thumbnail.jpeg/Toluene NiPMe3-4Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-2014.13708291; Eh
thumbnail.jpeg/Toluene PhIFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-243.107411301; Eh
thumbnail.jpeg/Toluene TolueneFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-271.655265649; Eh
thumbnail.jpeg/Toluene TS-1-2-I-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-1796.04472876; Eh
thumbnail.jpeg/Toluene 4-I-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-1796.05331975; Eh
thumbnail.jpeg/Toluene TS_H_abstraction_TolueneFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-503.285594423; Eh
thumbnail.jpeg/Toluene TolueneradFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-271.002248804; Eh
thumbnail.jpeg/Toluene NiPMe3-2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-1091.70878163; Eh
thumbnail.jpeg/Toluene PhradFunes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-231.634469524; Eh
thumbnail.jpeg/Toluene TS-4-5-I_T-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1796.02642847; Eh
thumbnail.jpeg/Toluene TS-4-5-I-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1796.04305854; Eh
thumbnail.jpeg/Toluene NiPMe3-3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-1552.92426336; Eh
thumbnail.jpeg/Toluene PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G**-461.172525307; Eh
thumbnail.jpeg/Toluene 7-I-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1103.20076166; Eh
thumbnail.jpeg/Toluene 6-I-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1564.40705784; Eh
thumbnail.jpeg/Toluene 5-I_T-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1796.04880792; Eh
thumbnail.jpeg/Toluene 5-I-PMe3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G**-1796.04908611; Eh
thumbnail.jpeg/Other_Phosphines TS-4-5-I_T-PMePh2Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureUB3LYP6-311+G(d,p)-2946.80534049; Eh
thumbnail.jpeg/Other_Phosphines 3-I-PPh3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(d,p)-2485.66788399; Eh
thumbnail.jpeg/Other_Phosphines 2-I-PPh3Funes-Ardoiz, IgnacioGaussian; 09; EM64L-G09RevD.01Single point StructureRB3LYP6-311+G(d,p)-3522.24185588; Eh
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