高等学校化学学报

高等学校化学学报 ›› 1994, Vol. 15 ›› Issue (9): 1381.

• 论文 • 上一篇    下一篇

叔－丁基醚热分解反应的量子化学研究

洪三国1, 傅孝愿2   

  1. 1. 江西师范大学化学系, 南昌;
    2. 北京师范大学化学系, 北京, 100875
  • 收稿日期:1993-10-09 修回日期:1994-05-29 出版日期:1994-09-24 发布日期:1994-09-24
  • 通讯作者: 傅孝愿.
  • 作者简介:洪三国,男,33岁,硕士,副教授.
  • 基金资助:

    江西省自然科学基金

Quantum Chemical Study of Thermolysis of t-Butylether

HONG San-Guo1, FU Xiao-Yuan2   

  1. 1. DePartment of Chemistry, Jiangxi Normal University;
    2. Department of Chemistry, Beijing Normal University, Beijing, 100875
  • Received:1993-10-09 Revised:1994-05-29 Online:1994-09-24 Published:1994-09-24

PDF (PC)

摘要： 用AM1方法研究了叔-丁基醚热分解反应,发现这类化合物可经过四元环过渡态分解成丁烯和醇或酚。

关键词: 叔－丁基醚, 热分解, 过渡态

Abstract: AM1 method has been used to study the thermolysis of t-butylether.The results obtained show that these compounds can decompose into butylene and alcohol or phenols through an elimination involving four-center cyclic transition states. The activation energies of reactions, for R=CH3, CH2CH3, CH(CH3)2, CH2CN, C6H5, p-CH3OC6H4, p-NH2C6H4and p-NO2C6H4 are 248.8, 245.5, 238.5, 216.4, 219.5, 217.9, 221.6 and 188.2 kJ/mol, respectively, which are consistent with the experimental values.

Key words: t-Butylether, Thermolysis, Transition state

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