| 用MNDO法研究2—甲基氮丙啶的热开环反应 |
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| 引用本文： | 王明德,韩世纲.用MNDO法研究2—甲基氮丙啶的热开环反应[J].西安交通大学学报,1993,27(2):93-98. |
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| 作者姓名： | 王明德 韩世纲 |
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| 作者单位： | 西安交通大学化学与化学工程系
(王明德)，西安交通大学化学与化学工程系(韩世纲) |
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| 摘 要： | 用MNDO半经验分子轨道方法先对2-甲基氮丙啶及其可能的开环产物(共14种异构体)进行了优化计算,得到了它们的几何构型、生成热、电离能和偶极矩,并讨论了它们的稳定性等.其次,研究并比较了2-甲基氮丙啶热分解时的3种开环方式,结果表明:C-C断键开环途经Mobius芳性过渡态,生成3中心4电子离域中间体,其活化势垒比另外两种开环方式低得多.
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| 关 键 词： | 甲基氮丙啶 MNDO法 热分解反应 |
A STUDY ON THE PYROLYSIS REACTION OF 2-METHYLAZIRIDINE BY MNDO METHOD |
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| Wang Mingde Han Shigang.A STUDY ON THE PYROLYSIS REACTION OF 2-METHYLAZIRIDINE BY MNDO METHOD[J].Journal of Xi'an Jiaotong University,1993,27(2):93-98. |
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| Authors: | Wang Mingde Han Shigang |
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| Institution: | Department of Chemistry and Chemical Engineering |
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| Abstract: | Using MNDO semi-empirical MO method, this paper conducted the optimization calculation for 2-methylaziridine and its probable ring-openned products(14 isomers in all). Their geometries, heats of formation, ionization energies and dipole moments were obtained. Their stabilities were discussed. Three ways of ring-openning for 2-methylaziridine in pyrolysis were investigated and compared. The results indicated that the C-C bond Breaking way included a three-center four-electron intermediate and its activation barrier was much lower than those of the other two C-N bond breaking ways. |
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| Keywords: | aziridine pyrolysis reaction mechanism |
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