| 一些S_N2反应的MNDO研究 |
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| 引用本文： | 王铁力,王志中.一些S_N2反应的MNDO研究[J].化学研究与应用,1991(1). |
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| 作者姓名： | 王铁力 王志中 |
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| 作者单位： | 吉林大学理论化学研究所，吉林大学理论化学研究所 长春 130023，长春 130023 |
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| 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。
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| 关 键 词： | S_N2反应 过渡态 MNDO方法 |
MNDO STUDY ON REACTION PATHWAY FOR S_N2 REACTIONS |
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| Wang Tieli,Wang Zhizhong Institute of Theoretical Chemistry,Jilin University,Changchun.MNDO STUDY ON REACTION PATHWAY FOR S_N2 REACTIONS[J].Chemical Research and Application,1991(1). |
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| Authors: | Wang Tieli Wang Zhizhong Institute of Theoretical Chemistry Jilin University Changchun |
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| Institution: | Wang Tieli,Wang Zhizhong Institute of Theoretical Chemistry,Jilin University,Changchun 130023 |
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| Abstract: | 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. |
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| Keywords: | S_N2 reaction transitional state MNDO method |
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