Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides

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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-96

This dataset derived results are published in:

Manuscript title: Steric effects determine the mechanisms of reactions between bis(N-heterocyclic carbene)-nickel(0) complexes and aryl halides

Journal: Chem. Commun.

DOI: 10.1039/C8CC06379F

PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeglarge_basis_B-4-Br_transNiBrPhIMes2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-2263.36317372; Eh
thumbnail.jpeglarge_basis_A-4-Cl_trans-NiClPhITMe2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-1628.59992083; Eh
thumbnail.jpeglarge_basis_A-6-I_NiIITMe2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01UB3LYP6-311+G(d,p)-948.038890059; Eh
thumbnail.jpeglarge_basis_NiCODITMe_NiCODITMe_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-865.091088505; Eh
thumbnail.jpeglarge_basis_B-3x-Cl_NiClPhIMes_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-1785.87643322; Eh
thumbnail.jpeglarge_basis_B-5-I_NiIMes2_IPh_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-2261.50773286; Eh
thumbnail.jpeglarge_basis_A-3-Cl_cis-NiClPhITMe2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-1628.59300135; Eh
thumbnail.jpeglarge_basis_B-4-Cl_transNiClPhIMes2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-2710.42169637; Eh
thumbnail.jpeglarge_basis_NiCODIXy_NiCODIXy_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-1327.34590008; Eh
thumbnail.jpeglarge_basis_A-6-Cl_NiClITMe2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01UB3LYP6-311+G(d,p)-1396.87288804; Eh
thumbnail.jpeglarge_basis_A-1_NiITMe2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-936.542798241; Eh
thumbnail.jpeglarge_basis_TS-B-2x-3x-Cl_NiIMes_PhCl_OATS_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-1785.79704549; Eh
thumbnail.jpeglarge_basis_NiCODIPhen_NiCODIPhen_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-1170.02023238; Eh
thumbnail.jpeglarge_basis_B-2x-Cl_NiIMes_e2PhCl_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-1785.80647987; Eh
thumbnail.jpeglarge_basis_A-5-Br_NiITMe2_BrPh_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-1181.44663653; Eh
thumbnail.jpeglarge_basis_C-3-Cl_tetNiClPhIXy2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-2553.05536121; Eh
thumbnail.jpeglarge_basis_B-1_NiIMes2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-2018.38016785; Eh
thumbnail.jpeglarge_basis_TS-B-5-6-Cl_NiIMes2_ossts_PhCl_t_oss_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01UB3LYP6-311+G(d,p)-2710.32684219; Eh
thumbnail.jpeglarge_basis_TS-B-5-6-Cl_NiIMes2_ossts_PhCl_t_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01UB3LYP6-311+G(d,p)-2710.30413986; Eh
thumbnail.jpeglarge_basis_D-5-Cl_NiIPhen2_ClPh_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-2238.35062724; Eh
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