J4 ›› 2013, Vol. 48 ›› Issue (3): 8-12.

• Articles • Previous Articles     Next Articles

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

DING Yan-li1, GONG Li-dong2, MU Ji-rong1   

  1. 1. Department of Mathematics and Physics, Shenyang University of Chemical Technology, Shenyang 110142, Liaoning, China;
    2.College of Chemistry and Chemical Engineering, Liaoning Normal University, Dalian 116029, Liaoning, China
  • Received:2012-09-04 Online:2013-03-20 Published:2013-03-14

Abstract:

 The HCl electrophilic additions to CH2CH2 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.

Key words: Dpb; chemical bond; van der Waals interaction

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