| 叔－丁基醚热分解反应的量子化学研究 |
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| 引用本文： | 洪三国,傅孝愿. 叔－丁基醚热分解反应的量子化学研究[J]. 高等学校化学学报, 1994, 0(9) |
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| 作者姓名： | 洪三国 傅孝愿 |
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| 作者单位： | 江西师范大学化学系，北京师范大学化学系 |
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| 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。
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| 关 键 词： | 叔－丁基醚，热分解，过渡态 |
Quantum Chemical Study of Thermolysis of t-Butylether |
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| HONG San-Guo. Quantum Chemical Study of Thermolysis of t-Butylether[J]. Chemical Research In Chinese Universities, 1994, 0(9) |
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| Authors: | HONG San-Guo |
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| 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. |
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| Keywords: | t-Butylether Thermolysis Transition state |
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