| 邻取代苯基氯化汞质子分解反应的量子化学研究 |
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| 引用本文： | 赵儒铭,曹菊萍.邻取代苯基氯化汞质子分解反应的量子化学研究[J].哈尔滨师范大学自然科学学报,1993,9(2):78-85. |
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| 作者姓名： | 赵儒铭 曹菊萍 |
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| 作者单位： | 宜昌大学，黑龙江广播电视大学，哈尔滨师范大学 |
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| 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。
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| 关 键 词： | 质子分解 量子化学 苯基氯化汞 |
QUANTUM CHEMISTRY STUDIES ON PROTOLYSIS OF ORTHO-SUBSTITUTED PHENYLMERCURIC CHLORIDES |
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| Zhao Ruming Cao Juping ai Baiqing.QUANTUM CHEMISTRY STUDIES ON PROTOLYSIS OF ORTHO-SUBSTITUTED PHENYLMERCURIC CHLORIDES[J].Natural Science Journal of Harbin Normal University,1993,9(2):78-85. |
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| Authors: | Zhao Ruming Cao Juping ai Baiqing |
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| Institution: | Zhao Ruming Cao Juping ai Baiqing |
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| Abstract: | 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 |
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| Keywords: | Ortho-substituted phenylmercuric chlorides Protolysis reaction mechanism Intramolecular coordination |
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