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Solvent Effect in the Reaction between Bis 1,2-di(trifluoromethyl)ethylene-1,2-dithiolato Nickel and Butadiene
Alternative TitleActa Phys.-Chim. Sin.
Sun, L. L.; Zhao, Y. H.; Han, Q. Z.; Wen, H.
2010
Source PublicationActa Physico-Chimica Sinica
Issue12Pages:3345-3350
AbstractWe studied the reaction mechanism for the reaction between bis[1,2-di(trifluoromethyl) ethylene-1,2-dithiolato] nickel (Ni[S(2)C(2)(CF(3))(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.
KeywordDensity Functional Theory Butadiene Bis[1 Solvent Effect 2-di(Trifluoromethyl)Ethylene-1 Effective Core Potentials 2-dithiolato] Nickel Set Model Chemistry Ab-initio Molecular Calculations Total Energies Dithiolenes Atoms Cycloaddition Polarization Ethylene
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Indexed BySCI
Language中文
Document Type期刊论文
Version出版稿
Identifierhttp://ir.ipe.ac.cn/handle/122111/6489
Collection研究所(批量导入)
Recommended Citation
GB/T 7714
Sun, L. L.,Zhao, Y. H.,Han, Q. Z.,et al. Solvent Effect in the Reaction between Bis 1,2-di(trifluoromethyl)ethylene-1,2-dithiolato Nickel and Butadiene[J]. Acta Physico-Chimica Sinica,2010(12):3345-3350.
APA Sun, L. L.,Zhao, Y. H.,Han, Q. Z.,&Wen, H..(2010).Solvent Effect in the Reaction between Bis 1,2-di(trifluoromethyl)ethylene-1,2-dithiolato Nickel and Butadiene.Acta Physico-Chimica Sinica(12),3345-3350.
MLA Sun, L. L.,et al."Solvent Effect in the Reaction between Bis 1,2-di(trifluoromethyl)ethylene-1,2-dithiolato Nickel and Butadiene".Acta Physico-Chimica Sinica .12(2010):3345-3350.
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