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Theoretical Study for Disproportionation of Dimethyldichlorosilane Catalyzed by NaAlCl4/X-ZSM-5

https://doi.org/10.14233/ajchem.2017.20150
Wen-Yuan Xu1
1College of Science, East China of Jiaotong University, Nan Chang 330013, P.R. China 2College of Science, Nan Chang University, Nan Chang 330037, P.R. China *Corresponding author: E-mail: lotusjcy@163.com
Cheng-Jiao Yao1
1College of Science, East China of Jiaotong University, Nan Chang 330013, P.R. China 2College of Science, Nan Chang University, Nan Chang 330037, P.R. China *Corresponding author: E-mail: lotusjcy@163.com
Yong-Chang Xu1
1College of Science, East China of Jiaotong University, Nan Chang 330013, P.R. China 2College of Science, Nan Chang University, Nan Chang 330037, P.R. China *Corresponding author: E-mail: lotusjcy@163.com
San-Guo Hong2
1College of Science, East China of Jiaotong University, Nan Chang 330013, P.R. China 2College of Science, Nan Chang University, Nan Chang 330037, P.R. China *Corresponding author: E-mail: lotusjcy@163.com

Asian Journal of Chemistry, Vol. 29 No. 1 (2017): Vol 29 Issue 1

Abstract

The most important monomer dimethyldichlorosilane can be prepared by disproportionating trimethylchlorosilane with methyl-trichlorosilane. The geometries of product were optimized by density funcational theory through B3LYP/LanL2dz and B3LYP/6-31++G(3df,2pd) approaches. Iron and boron have been added into catalyst in order to rise up the activity of Lewis acid, but not all of them would work. Conclusion are as follows: the rate-determining step of main reaction catalyzed byNaAlCl4/Fe2+-ZSM-5 and NaAlCl4/(FeCl2)+-ZSM-5 is the reaction of absorbing trimethylchlorosilane. The rate-determining step of main reaction catalyzed by NaAlCl4/(BCl2)+-ZSM-5 is the reaction that methyltrichlorosilane absorb intermediate (CH3AlCl2/(AlCl2)+-ZSM-5). The activation energies of three reactions are 443.7756, 267.3725 and 175.0666 kJ mol-1 respectively. The introduction of (BCl2)+ is good for reaction running but Fe2+ and (FeCl2)+ are not. It matches well with frontier orbital analysis.

Keywords

NaAlCl4/ZSM-5 Dimethyldichlorosilane Disproportionation Density funcational theory.
Xu1, W.-Y., Yao1, C.-J., Xu1, Y.-C., & Hong2, S.-G. (2016). Theoretical Study for Disproportionation of Dimethyldichlorosilane Catalyzed by NaAlCl4/X-ZSM-5. Asian Journal of Chemistry, 29(1), 104–108. https://doi.org/10.14233/ajchem.2017.20150
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