氯化氢与乙烯加成反应中化学键动态转变的图像

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

氯化氢与乙烯加成反应中化学键动态转变的图像

丁艳丽1,宫利东2,母继荣1

1. 沈阳化工大学数理系, 辽宁沈阳 110142; 2. 辽宁师范大学化学化工学院, 辽宁大连 116029

收稿日期:2012-09-04 出版日期:2013-03-20 发布日期:2013-03-14
作者简介:丁艳丽(1979- ),女,讲师,博士,研究方向为物理化学、理论与计算化学. Email: yanliding@yeah.net
基金资助:
国家自然科学基金资助项目(21073080)

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. 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

摘要/Abstract

摘要：

利用从头算方法研究了氯化氢(HCl)与乙烯(CH2CH2, 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。

关键词: Dpb;化学键;范德华作用

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

丁艳丽1,宫利东2,母继荣1. 氯化氢与乙烯加成反应中化学键动态转变的图像[J]. J4, 2013, 48(3): 8-12.

DING Yan-li1, GONG Li-dong2, MU Ji-rong1. Dynamic changing features of chemical bond during the electrophilic addition of chlorine hydride to ethylene[J]. J4, 2013, 48(3): 8-12.

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