Abstract: Density functional theory （DFT） calculations were carried out for the optimization of the acetylene complexation with various metal chlorides. Electronic structures were calculated and analyzed comprehensively．The results show that ionic interactions between acetylene carbon － carbon triple bond and the metal atoms has been found ，which activate the acetylene． Dependence of geometry structure， adsorption energies and electronic changes of acetylene on the changes of Mayer total valence is also calculated ．Activation properties of acetylene over various metal ions are discussed to provide theoretical basis for
the research of non － mercury catalyst in the reaction of acetylene hydrochlorination．

Key words: Acetylene , Metal chloride , Complexation , First － principles

摘要： 采用密度泛函（DFT）计算方法，优化了不同金属氯化物与乙炔络合的稳定几何构型，并对此络合物体系的电子结构进行了计算和全面分析研究。结果表明，与乙炔吸附络合后，金属氯化物对乙炔的电子有吸引作用，使得乙炔碳碳叁键和金属原子之间产生离子性相互作用，由此乙炔得到活化。计算得到了乙炔几何构型、吸附能和电子变化与金属Mayer 价指数的关系，并探讨了不同金属对乙炔活化的可能性大小，为乙炔法合成氯乙烯非汞催化剂的研发提供了理论基础。

关键词: 乙炔 , 金属氯化物 , 络合 , 第一性原理