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_PhH_benzene_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-232.324133299; Eh
thumbnail.jpeglarge_basis_TS-D-5-6-Cl_NiIPhen2_ossts_PhCl_t_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01UB3LYP6-311+G(d,p)-2238.31537306; Eh
thumbnail.jpeglarge_basis_TS-D-5-6-Cl_NiIPhen2_ossts_PhCl_t_oss_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01UB3LYP6-311+G(d,p)-2238.33779493; Eh
thumbnail.jpeglarge_basis_B-4-I_transNiIPhIMes2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-2261.57557418; Eh
thumbnail.jpeglarge_basis_TS-A-2-3-Cl_NiITMe2_OATS_PhCl_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-1628.51976840; Eh
thumbnail.jpeglarge_basis_B-2-Br_NiIMes2_eta2_PhBr_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-2263.26770899; Eh
thumbnail.jpeglarge_basis_B-5-Cl_NiIMes2_ClPh_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-2710.33851328; Eh
thumbnail.jpeglarge_basis_B-6-Cl_NiClIMes2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01UB3LYP6-311+G(d,p)-2478.70682012; Eh
thumbnail.jpeglarge_basis_B-6-Br_NiBrIMes2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01UB3LYP6-311+G(d,p)-2031.65228445; Eh
thumbnail.jpeglarge_basis_TS-B-2-3-Cl_NiIMes2_oa_PhCl_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-2710.31636386; Eh
thumbnail.jpeglarge_basis_NiCODIMes_B-1x_NiCODIMes_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-1406.00801396; Eh
thumbnail.jpeglarge_basis_TS-D-2-3-Cl_NiIPhen_oats_PhCl_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-2238.36769712; Eh
thumbnail.jpeglarge_basis_COD_COD_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-312.138936653; Eh
thumbnail.jpeglarge_basis_D-4-Cl_trans-NiClPhIPhen2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-2238.44772474; Eh
thumbnail.jpeglarge_basis_TS-C-2-3-Cl_NiIXy2_OA_PhCl_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-2552.99075166; Eh
thumbnail.jpeglarge_basis_B-6-I_NiIIMes2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01UB3LYP6-311+G(d,p)-2029.87272324; Eh
thumbnail.jpeglarge_basis_PhI_PhI_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-243.107614001; Eh
thumbnail.jpeglarge_basis_A-4-Br_trans-NiBrPhITMe2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-1181.54575592; Eh
thumbnail.jpeglarge_basis_PhBr_PhBr_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01RB3LYP6-311+G(d,p)-244.896837913; Eh
thumbnail.jpeglarge_basis_A-6-Br_NiBrITMe2_bbMaseras, FeliuGaussian; 09; EM64L-G09RevD.01UB3LYP6-311+G(d,p)-949.818278044; Eh
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