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Citation: Zhou Zhi-Gang, Dai Qian-Huan. Theoretical Study for the Mechanism of Electrophilic Addition to Alkenes Reactions[J]. Acta Physico-Chimica Sinica, ;1999, 15(06): 500-505. doi: 10.3866/PKU.WHXB19990604 shu

Theoretical Study for the Mechanism of Electrophilic Addition to Alkenes Reactions

1.
The Center of Environmental Science of Peking University,Beijing 100871

Received Date: 15 September 1998
Available Online: 15 June 1999

The potential intermediates of a series of electrophilic agents reacting with ethene have been computed with PM3 semiempirical method. The results show that the energy of the bridged structure intermediates is lower than that of the open structure intermediates as the central atom of electrophilic agents is the third, fourth or fifth periodic element, but higher as the central atom is the first or second periodic element. Thereby, the electrophilic agents with third, fourth or fifth periodic element as central atoms should give stereospecific and non-regionspecific products and those with first or second periodic element as central atoms should give non-stereospecific and regionspecific Products. It is well an accordance with experimental results. Meanwhile, the model of d-π and s-p-π coordination bond has been put forward to try to explain the molecular mechanism.
- Electrophilic addition to alkene,
- Reaction mechanism,
- d-π coordination bond,
- Stereochemistry,
- Regionchemistry,
- PM3
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