Citation: SUN Li-Li, ZHAO Yue-Hong, HAN Qing-Zhen, WEN Hao. Solvent Effect in the Reaction between Bis[1,2-di(trifluoromethyl) ethylene-1,2-dithiolato] Nickel and Butadiene[J]. Acta Physico-Chimica Sinica, ;2010, 26(12): 3345-3350. doi: 10.3866/PKU.WHXB20101225 shu

Solvent Effect in the Reaction between Bis[1,2-di(trifluoromethyl) ethylene-1,2-dithiolato] Nickel and Butadiene

1.
1. State Key Laboratory of Multiphase Complex System, Institute of Process Engineering, Chinese Academy of Sciences, Beijing 100190, P. R. China;
2. Graduate University of Chinese Academy of Sciences, Beijing 100049, P. R. China

Received Date: 7 July 2010
Available Online: 10 November 2010
Fund Project: 国家自然科学基金(20703047, 20821092)资助项目 (20703047, 20821092)

We studied the reaction mechanism for the reaction between bis[1,2-di(trifluoromethyl) ethylene-1,2-dithiolato] nickel (Ni[S₂C₂(CF₃)₂]₂) and butadiene by density functional theory (DFT) at the B3LYP/6-31G(d) level. The solvent effect on the charge distribution, dipole moment, and solvation free energies of the stationary points were investigated using the polarizable continuum model (PCM). The calculation results showed that this reaction was orbital symmetry allowed and concerted. The reaction stationary points become more stable with an increase of solvent dielectric constant. Additionally, the degree of stabilization for the transition state and the product is larger than that of the reactants in the same solvent, which means that the reaction occurs more easily.
- Density functional theory,
- Bis[1,2-di(trifluoromethyl)ethylene-1,2-dithiolato] nickel,
- Butadiene,
- Solvent effect
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