引用本文:
卢秀慧, 刘成卜, 邓从豪. 二氟硅烯与甲醛环加成反应机理的理论研究[J]. 物理化学学报,
1999, 15(01): 78-81.
doi:
10.3866/PKU.WHXB19990115
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
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
English
Theoretical Study on Mechanism of Cycloaddition Reaction of Difluorosilylene with Formaldehyde
Abstract:
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*).
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Key words:
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Difluorosilylene
- / Cyycloaddition
- / Ab initio calculation
- / Transitional states
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