Citation: CHENG Xue-Li. Density Functional Theory Investigation on the Reaction Mechanisms of Ti (³F) with CH₂Cl₂ and CHCl₃ to CH₂=TiCl₂ and HC÷TiCl₃[J]. Chinese Journal of Structural Chemistry, ;2016, 35(2): 193-198. doi: 10.14102/j.cnki.0254-5861.2011-0862 shu

Density Functional Theory Investigation on the Reaction Mechanisms of Ti (³F) with CH₂Cl₂ and CHCl₃ to CH₂=TiCl₂ and HC÷TiCl₃

CHENG Xue-Li ^,

1.
School of Chemistry and Chemical Engineering, Taishan University, Tai'an, Shandong 271021, China

Corresponding author: CHENG Xue-Li,
Received Date: 23 June 2015
Available Online: 21 August 2015
Fund Project: This work was financially supported by the National Natural Science Foundation of China (11174215) (11174215)the University Science and Technology Project of Shandong Province (No. J13LD05) (ZR2012BL10)

The reaction mechanisms of Ti (³F) + CH₂Cl₂ → CH₂=TiCl₂ and Ti (³F) + CHCl₃ → HC÷TiCl₃ were investigated with Gaussian 03 program package at the B3PW91/6-311++G(d,p) level. The computational results revealed that: 1) Both reaction systems are initiated by Ti (³F) atom attacking the C atom of CH₂Cl₂ and CHCl₃ to activate a C-Cl bond; 2) Both reaction systems were carried out via triplet reaction channels; 3) CH₂=TiCl₂ has singlet and triplet isomers, and the singlet one is more stable; 4) The HOMO of CH₂=TiCl₂(S) illustrates a π-bonding interaction between C and Ti; 5) Only singlet HC÷TiCl₃ was located, and the Mülliken atomic spin densities show that the two single electrons are mostly on the C atom.
- B3PW91,
- reaction mechanism,
- Ti (³F),
- CH₂=TiCl₂,
- HC÷TiCl₃
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沈阳化工大学材料科学与工程学院沈阳 110142

Density Functional Theory Investigation on the Reaction Mechanisms of Ti (3F) with CH2Cl2 and CHCl3 to CH2=TiCl2 and HC÷TiCl3

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通讯作者: 陈斌, bchen63@163.com

Density Functional Theory Investigation on the Reaction Mechanisms of Ti (³F) with CH₂Cl₂ and CHCl₃ to CH₂=TiCl₂ and HC÷TiCl₃