Bing Wang, Yao Fu, Hai-zhu Yu, Jing Shi. Density Functional Theory Calculations on Ni-Ligand Bond Dissociation Enthalpies[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 640-646. doi: 10.1063/1674-0068/27/06/640-646
Citation: Bing Wang, Yao Fu, Hai-zhu Yu, Jing Shi. Density Functional Theory Calculations on Ni-Ligand Bond Dissociation Enthalpies[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 640-646. doi: 10.1063/1674-0068/27/06/640-646

Density Functional Theory Calculations on Ni-Ligand Bond Dissociation Enthalpies

doi: 10.1063/1674-0068/27/06/640-646
  • Received Date: 2014-07-07
  • The formation and breaking of Ni-L (L=N-heterocyclic carbene, tertiary phosphine etc.) bond is involved in many Ni-catalyzed/mediated reactions. The accurate prediction of Ni-L bond dissociation enthalpies (BDEs) is potentially important to understand these Ni-complex involving reactions. We assess the accuracy of diffierent DFT functionals (such as B3LYP, M06, MPWB1K, etc.) and diffierent basis sets, including both effective core potentials for Ni and the all electron basis sets for all other atoms in predicting the Ni-L BDE values reported recently by Nolan et al. [J. Am. Chem. Soc. 125, 10490 (2003) and Organometallics 27, 3181 (2008)]. It is found that the MPWB1K/LanL2DZ:6-31+G(d,p)//MPWB1K/LanL2DZ:6-31G(d) method gives the best correlations with the experimental results. Meanwhile, the solvent effect calculations (with CPCM, PCM, and SMD models) indicate that both CPCM and PCM perform well.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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Density Functional Theory Calculations on Ni-Ligand Bond Dissociation Enthalpies

doi: 10.1063/1674-0068/27/06/640-646

Abstract: The formation and breaking of Ni-L (L=N-heterocyclic carbene, tertiary phosphine etc.) bond is involved in many Ni-catalyzed/mediated reactions. The accurate prediction of Ni-L bond dissociation enthalpies (BDEs) is potentially important to understand these Ni-complex involving reactions. We assess the accuracy of diffierent DFT functionals (such as B3LYP, M06, MPWB1K, etc.) and diffierent basis sets, including both effective core potentials for Ni and the all electron basis sets for all other atoms in predicting the Ni-L BDE values reported recently by Nolan et al. [J. Am. Chem. Soc. 125, 10490 (2003) and Organometallics 27, 3181 (2008)]. It is found that the MPWB1K/LanL2DZ:6-31+G(d,p)//MPWB1K/LanL2DZ:6-31G(d) method gives the best correlations with the experimental results. Meanwhile, the solvent effect calculations (with CPCM, PCM, and SMD models) indicate that both CPCM and PCM perform well.

Bing Wang, Yao Fu, Hai-zhu Yu, Jing Shi. Density Functional Theory Calculations on Ni-Ligand Bond Dissociation Enthalpies[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 640-646. doi: 10.1063/1674-0068/27/06/640-646
Citation: Bing Wang, Yao Fu, Hai-zhu Yu, Jing Shi. Density Functional Theory Calculations on Ni-Ligand Bond Dissociation Enthalpies[J]. Chinese Journal of Chemical Physics , 2014, 27(6): 640-646. doi: 10.1063/1674-0068/27/06/640-646

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