双[1,2-二(三氟甲基)乙烯-1,2-二硫基]镍与丁二烯反应的溶剂效应

doi:10.3866/PKU.WHXB20101225

Abstract

Abstract:

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.

Key words: Density functional theory, Bis[1,2-di(trifluoromethyl)ethylene-1,2-dithiolato] nickel, Butadiene, Solvent effect

MSC2000:

O641

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 Phys. -Chim. Sin., 2010, 26(12): 3345-3350.

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

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