摘要
MNDO分子轨道法已用于研究反应路径和势能面。对于X^-+CH_3X的模型反应,前人计算表明MNDO法与从头计算定性相符合。本文用MNDO法对Y^-+CH_3Cl及Y^-+CH_3CH_2Cl反应进行了研究,并对较大环分子的S_N2反应做了初步理论研究。
MNDO method has been employed to inverstigate limited reaction pathways and potential en- ergy surfaces for a series of S_N2 rcections. Previous model calculations for X^- + CH_3X indicated tha t MNDO method gave qualitative agreement with ab initio studies. In present paper we have stud- ied a series of Y^- + CH_3Cl and Y^- + CH_3CH_2Cl reactions by means of MNDO method. Preliminary theorctical study has also been made for the S_n2 reaction of larger cyclic molecules.
出处
《化学研究与应用》
CAS
CSCD
1991年第1期39-45,共7页
Chemical Research and Application
