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自由基-分子加成反应活性的前线轨道理论研究
THE STUDY OF THE REACTIVITY OF RADICAL MOLECULAR ADDITION REACTION USING FRONT ORBIT THEORY
【摘要】 对于自由基分子加成反应,提出了利用不饱和烃的第一电离势与自由基基团的电子亲合能同反应速率常数(取对数形式)进行并联的估算方法;此外,根据前线轨道理论的基本假设,采用不饱和烃分子的最高占据轨道能量及自由基基团的最低空轨道能量同反应速率常数(取对数形式)进行关联,同样取得了令人满意的估算结果
【Abstract】 In this paper, the reactivity of radical molecular addition reaction has been studied by two method, i.e., lg k =3.08-0.43× Ix -4.3× Ax and lg k =4.155+0.217×E HOMO -2.17×E HUMO where Ix and E HOMO represent the ionization potential and the highest occupied orbit energy of unsaturated organic compounds, Ax and E HUMO represent the electron affinities energy and the lowest empty orbit energy of radical. Thus, the rate constants of radical molecular addition reactions can be estimated by two methods above.
【关键词】 加成反应;
速率常数;
前线轨道;
AM1半经验方法;
估算;
【Key words】 addition reaction; rate constant; front orbit; AM1 empirical method; estimation;
【Key words】 addition reaction; rate constant; front orbit; AM1 empirical method; estimation;
【基金】 国家自然科学基金
- 【文献出处】 南开大学学报(自然科学版) ,JOURNAL OF NANKAI UNIVERSITY , 编辑部邮箱 ,1999年02期
- 【分类号】O641.122
- 【被引频次】2
- 【下载频次】391