| 丙烯和甲苯的超共轭效应的理论研究 |
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| 引用本文： | 莫亦荣,王南钦.丙烯和甲苯的超共轭效应的理论研究[J].高等学校化学学报,1991,12(10):1353-1356. |
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| 作者姓名： | 莫亦荣 王南钦 |
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| 作者单位： | 厦门大学化学系，厦门大学化学系，厦门大学化学系 厦门 361005，厦门 361005，厦门 361005 |
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| 摘 要： | 用从头算对丙烯和甲苯2个超共轭体系进行计算,结果表明甲基上氢原子参与超共轭时,其碳氢键键长增大,氢上集居数减少,丙烯、甲苯的甲基旋转势垒为7.61及0.096 kJ/mol.超共轭基作用相当于一带有孤对电子参与共轭之杂原子,超共轭体系不同构型稳定性可用M=sum from i=1 to 3(sinθ_isin(θ_i-α)+sinα])来表征。
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| 关 键 词： | 丙烯 甲苯 超共轭 从头算 |
A Theoretical Study of Hyperconjugation of Propene and Methylbenzene |
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| Mo Yi-rong,Wang Nan-qin,Zhang Qian-er.A Theoretical Study of Hyperconjugation of Propene and Methylbenzene[J].Chemical Research In Chinese Universities,1991,12(10):1353-1356. |
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| Authors: | Mo Yi-rong Wang Nan-qin Zhang Qian-er |
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| Abstract: | Two hyperconjugated systems, propene and methylbenzene were studied with ab initio method. The result shows that when a methyl participates in the hyperconjugation, the TC-H is lengthened and the population of H is decreased. The rotation barriers of propene and methylbenzene are 7. 61 and 0. 096 kJ/mol, respectively. The hyperconjugated radical can be considered as a mixed atom with a lone electron pair. The stabilities of these configurations can be characterized by M= |
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| Keywords: | Ab mitio Hyperconjugation Propene Methylbenzene Rotation barrier |
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