Theoretical investigation of the addition reaction of the aluminum chlorosilylenoid H2SiAlCl3 with ethylene

详细信息    查看全文

• 作者：Mingxia Zhang ; Wenzuo Li ; Zhenbo Liu ; Qingzhong Li…
• 刊名：Journal of Molecular Modeling
• 出版年：2016
• 出版时间：July 2016
• 年：2016
• 卷：22
• 期：7
• 全文大小：497 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Computer Applications in Chemistry
  Biomedicine
  Molecular Medicine
  Health Informatics and Administration
  Life Sciences
  Computer Application in Life Sciences
  
• 出版者：Springer Berlin / Heidelberg
• ISSN：0948-5023
• 卷排序：22

文摘

The addition reaction of the aluminum chlorosilylenoid H₂SiAlCl₃ with ethylene was investigated using the M06-2X and QCISD methods for the first time. The calculated results demonstrate that the addition reaction proceeds via two pathways: path I involves just one transition state, while path II involves two transition states. Path I is more feasible dynamically, as it has a lower barrier height than path II. The effect of the solvent CH₂Cl₂ was taken into consideration using the PCM model. The results indicated that the addition reaction is less likely to occur in CH₂Cl₂ solvent than in vacuum. This work has therefore highlighted a new pathway for the synthesis of silicon heterocyclic compounds.