物理化学学报 >> 1999, Vol. 15 >> Issue (01): 78-81.doi: 10.3866/PKU.WHXB19990115

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二氟硅烯与甲醛环加成反应机理的理论研究

卢秀慧, 刘成卜, 邓从豪   

  1. 暨南大学化学系，济南 250002|山东大学理论化学研究所，济南 250100
  • 收稿日期:1998-01-19 修回日期:1998-04-16 发布日期:1999-01-15
  • 通讯作者: 卢秀慧

Theoretical Study on Mechanism of Cycloaddition Reaction of Difluorosilylene with Formaldehyde

Lu Xiu-Hui, Liu Cheng-Bu, Deng Cong-Hao   

  1. Chemistry Department ,Jinan University,Jinan 250002|Theoretical Chemistry Group,Shandong University,Jinan 250100
  • Received:1998-01-19 Revised:1998-04-16 Published:1999-01-15
  • Contact: Lu Xiu-Hui

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关键词: 二氟硅烯, 环加成反应, 从头算, 过渡态

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*).

Key words: Difluorosilylene, Cyycloaddition, Ab initio calculation, Transitional states