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Citation: Lu Xiu-Hui, Wang Yi-Xuan, Deng Cong-Hao. Theoretical Study on the Cycloaddition Reaction of Dichlorocarbene and Formaldehyde[J]. Acta Physico-Chimica Sinica, ;1998, 14(09): 784-788. doi: 10.3866/PKU.WHXB19980904 shu

Theoretical Study on the Cycloaddition Reaction of Dichlorocarbene and Formaldehyde

1.
Chemistry Department,Jinan University,Jinan 250002

Received Date: 8 December 1997
Available Online: 15 September 1998

The cycloaddition reaction of singlet dichlorocarbene and formaldehyde has been studied by using ab initio method. The intermediate complex and transition state of this reaction have been optimized. The mechanism of the reaction has been discussed. It is found that in this reaction a complex is formed first from the reactants and then the complex isomerized to the product. The thermodynamic and kinetic properties of the reaction have been calculated with statistical thermodynamics and transition-state theory(TST) based on the ah initio level and the results have been discussed.
- Halocarbene,
- Cycloaddition reaction,
- Ab initio calculation,
- Thermodynamic and kinetic properties
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