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Citation: Lu Xiu-Hui, Liu Cheng-Bu, Deng Cong-Hao. Theoretical Study on Mechanism of Cycloaddition Reaction of Difluorosilylene with Formaldehyde[J]. Acta Physico-Chimica Sinica, ;1999, 15(01): 78-81. doi: 10.3866/PKU.WHXB19990115 shu

Theoretical Study on Mechanism of Cycloaddition Reaction of Difluorosilylene with Formaldehyde

1.
Chemistry Department ,Jinan University,Jinan 250002

Received Date: 19 January 1998
Available Online: 15 January 1999

The mechanism of the cycloadditohn reaction of singlet difluorosilylene with formaldehyde have been studied by RHF/6-311G* gradient method. The electron correlation energy corrections of energies for all the structures were computed using second-order Moller-Plesset perturbation theory(MP2). The results show that this reaction proceeds via two steps:1)Difluorosilylene and formaldehyde form an intermediate complex, it is an exothermal reaction with no barrier.2) The intermediate complex isomerizes to form the product, after being corrected by zero-point energies, the barrier is 127.28 kJ•mol-1 (MP2/6-311G* 6-311G*).
- Difluorosilylene,
- Cyycloaddition,
- Ab initio calculation,
- Transitional states
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