摘要
本文优化了汞的CND0/2参数井用CND0/2和EHM0法研究了邻取代苯基氯化汞o-XC_3H_4HgCl(×=CH_3,H,Cl,Br,COOC_2H_5,NO_2)的质子分解反应。提出了分步反应历程,计算了反应的活化能,计算值变化趋势与实验观测值相符合,即反应速度顺序为:CH_2>H>Cl>Br～COOC_2H_5>NO_2。
In this paper the CNDO/2 paramaters of mercury have been optimized. The protoJysis of ortho-substituted phenylmercuric chlorides, o-XC_6H_4HgCl(X=CH_3, H, Cl, Br, COOC_2H_5,NO_2) has been studied by EHMO and CNDO/2 methods and suggested to be stepwise reactions via S_El mechanism. The calculated activation energies for these reactions are consistent with the experimentally observed values. The order of reaction rate is: CH_3>H>Cl<Br>COOC_2H_5>NO_2.
出处
《哈尔滨师范大学自然科学学报》
CAS
1993年第2期78-85,共8页
Natural Science Journal of Harbin Normal University
关键词
质子分解
量子化学
苯基氯化汞
Ortho-substituted phenylmercuric chlorides
Protolysis
reaction mechanism
Intramolecular coordination
