氯化氢与乙烯加成反应中化学键动态转变的图像

Dynamic changing features of chemical bond during the electrophilic addition of chlorine hydride to ethylene

利用从头算方法研究了氯化氢(HCl)与乙烯(CH2=CH2,C2H4)的加成反应。依据分子形貌(MF)理论,计算得到了分子中一个电子所受到的作用势(PAEM)及Dpb,研究了该反应过程中化学键的形成、断裂及范德华相互作用。在分子中紧邻的两原子之间,如果两原子间的Dpb值比体系的电离能大,表明两者之间主要是成键相互作用,反之是范德华相互作用。研究表明,MF理论能够很好地描述分子间的这种范德华作用,并能够特征化化学键的形成或断裂,进而为分子间的化学键形成或断裂提供新的转变图像。

The HCl electrophilic additions to CH2= CH2 has been investigated by ab initio calculations. And then the chemical bond forming, breaking, and van der Waals interaction during the reaction have been demonstrated in terms of the potential acting on an electron in a molecule （PAEM） and Dpb, which are obtained via molecular face （MF） theory. If the value of the Dpb between the two adjacent atoms in a molecule is larger than that of the ionization potential of the molecular system, there is bonding interaction between them. In contrast, there is van der Waals interaction between the adjacent atoms in a molecule. The studies indicate that MF theory can well describe van der Waals interaction, and demonstrate the chemical bond forming or breaking. A vivid and interesting changing feature of a chemical bond forming or breaking has been demonstrated by the MF theory.