A theoretical analysis of the kinetics of reductive cleavage of the carbon-halogen bond in tert-butyl halides in polar solvent

被引:18
作者
German, ED
Kuznetsov, AM
Tikhomirov, VA
机构
[1] SCI TECHNOL & BUSINESS CTR IMPULS CO,IL-33032 HAIFA,ISRAEL
[2] RUSSIAN ACAD SCI,INST ELECTROCHEM,MOSCOW 117071,RUSSIA
[3] LY KARPOV PHYS CHEM RES INST,MOSCOW 103064,RUSSIA
来源
JOURNAL OF ELECTROANALYTICAL CHEMISTRY | 1997年 / 420卷 / 1-2期
关键词
carbon-halogen bond; dissociative electron transfer; kinetics;
D O I
10.1016/S0022-0728(96)04786-9
中图分类号
O65 [分析化学];
学科分类号
070302 ; 081704 ;
摘要
Rate constants and activation energies of dissociative electron transfer reactions of t-butyl halides proceeding in polar solvent are calculated. A model is used in which potential energy of the bond C-X to be broken is described by a Morse function in reactant and an exponential curve in product. The parameters of the exponential function are taken from quantum chemical calculations of the radical anions of t-butyl halides. The reorganization energy of reaction is computed in the framework of the cavity model. Results of calculations are compared with experimental data.
引用
收藏
页码:235 / 241
页数:7
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