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.
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.
出处
《西安交通大学学报》
EI
CAS
CSCD
北大核心
1993年第2期93-98,共6页
Journal of Xi'an Jiaotong University
