| 刘佳雯,刘颖,刘跃.中性水杨醛亚胺镍催化烯烃聚合反应链引发机理的密度泛函研究[J].分子催化,2006,(1):51-56 |
| 中性水杨醛亚胺镍催化烯烃聚合反应链引发机理的密度泛函研究 |
| Study on the Chain initiation for Olefin Polymerization with Neutral Salicylaldiminato Nickel (Ⅱ) Catalyst by Density Functional Theory] |
| 投稿时间：2005-04-11 修订日期：2005-06-14 |
| DOI： |
| 中文关键词: 密度泛函理论,中性水杨醛亚胺镍,烯烃聚合,催化反应机理 |
| 英文关键词:Density functional theory(DFT),Salicylaldiminato Nickel(II),Olefin Polymerization,Catalytic mechanism |
| 基金项目:国家自然科学基金;中国矿业大学校科研和教改项目 |
| 刘佳雯 刘颖 刘跃 |
哈尔滨工业大学凝聚态科学与技术研究中心 哈尔滨150001(刘佳雯)
，中国矿业大学化工学院 江苏徐州221008(刘颖，刘跃)
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| 中文摘要: |
| 采用密度泛函理论(DFT),以乙烯为模型,在B3LYP/LANL2MB水平上研究了中性水杨醛亚胺镍催化烯烃聚合反应链引发机理.通过几何构型全优化,得到了链引发阶段的反应物、产物、中间体和过渡态的最可几构型.由于该催化剂中,与中心原子N i相联接的配体不对称性,使得反应存在两条可能路径(路径A甲基位于N i—O键的对位,路径B甲基位于N i—N键的对位).分别对这两条路径进行了分析和比较.结果表明反应并不只是简单地按一条路径进行,而是通过相互竞争,最终使反应在两条路径间转换,形成一条在能量上最为有利的反应途径. |
| 英文摘要: |
| Ethylene as a model of olefin,the chain initiation mechanism for olefin polymerization by neutral salicylaldiminato nickel(II) catalyst was studied by density functional theory.The structures of reactants,products,intermediates and transition states were optimized at the level of B3LYP/LANL2MB.Two reaction paths,which are made possible by the dissymmetry of Nickel ligand,were studied.One reaction path starts from the configuration with the methyl group on the contraposition of Ni-O bond and the other from the configuration with the methyl on the contraposition of Ni-N bond.The study showed that the two paths compete with each other.A possible reaction mechanism with the consideration of energy was given out as a result of the competition. |
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