Solvent Effect in the Reaction between Bis 1,2-di(trifluoromethyl)ethylene-1,2-dithiolato Nickel and Butadiene
文献类型：期刊论文
| 作者 | Sun, L. L. ; Zhao, Y. H. ; Han, Q. Z. ; Wen, H. |
| 刊名 | Acta Physico-Chimica Sinica
 |
| 出版日期 | 2010 |
| 期号 | 12页码:3345-3350 |
| 关键词 | Density functional theory Bis[1 Butadiene Solvent effect effective core potentials set model chemistry ab-initio molecular calculations total energies dithiolenes atoms cycloaddition polarization ethylene 2-di(trifluoromethyl)ethylene-1 2-dithiolato] nickel |
| 其他题名 | Acta Phys.-Chim. Sin. |
| 中文摘要 | We 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. |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 中文 |
| 公开日期 | 2013-11-28 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/6489]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：过程工程研究所
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