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Citation: Wang Yong, Li Hao-Ran, Wang Cong-Min, Xu Ying-Jie, Han Shi-Jun. Quantum Chemistry Study on the Cycloaddition Reaction of Dibromocarbene and Formaldehyde[J]. Acta Physico-Chimica Sinica, ;2004, 20(11): 1339-1344. doi: 10.3866/PKU.WHXB20041111 shu

Quantum Chemistry Study on the Cycloaddition Reaction of Dibromocarbene and Formaldehyde

1.
Department of Chemistry, Zhejiang University, Hangzhou　310027

Received Date: 10 March 2004
Available Online: 15 November 2004

The mechanisms of cycloaddition reactions of singlet dibromocarbene and formaldehyde have been studied using density functional theory of quantum chemistry method at B3LYP/6-31G* level. The geometrical parameters, harmonic vibrational frequencies and energies of stationary points on the potential energy surface are calculated. The structures of the stationary points were optimized, and the intermediates and transition states were detected by the frequency analysis. The calculation results show that the reaction has four possible reaction pathways. According to the data of the activation energy, we predict that path c would be the major reactive channel of the cycloaddition reactions of singlet dibromocarbene with formaldehyde, which proceeds in three steps and the energy barrier for the key step is 13.7 kJ·mol－1.
- Density functional theory;Cycloaddition reaction;Transition states;　Dibromocabene;B3LYP level
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