取代苯及其衍生物电离能中的新取代基参数
A new substituent constant from IP of substituted benzenes
李媛媛 1陈冠凡 2时统昊 1赵龙 1刘万强 2曹晨忠2
作者信息
- 1. 湖南科技大学化学化工学院,湖南省湘潭市,411201
- 2. 湖南科技大学化学化工学院,湖南省湘潭市,411201;理论有机化学与功能分子教育部重点实验室,湖南省湘潭市,411201;分子构效关系湖南省普通高等学校重点实验室,湖南省湘潭市,411201
- 折叠
摘要
本文提出了一种新的取代基参数,即电离能取代基参数,该参数由取代苯的光谱测量的垂直电离能中提取.研究结果表明,该参数与现有的极性参数和现有的自由基参数有本质的不同.对于不同的芳香族化合物,采取不同方法测定的取代苯的电离能与提取的参数之间有良好相关性,证实了该常数的有效性和合理性.同时,该常数对某些对位取代芳香族化合物的络合性能进行了研究.因此,电子电离能取代基参数可望应用于有机化合物的性能研究.
Abstract
In this work,a new substituent effect constant,namely electron ionization substituent constant was proposed,which was taken directly from the vertical ionization potentials of substituted benzenes measured by photoelectron spectroscopy.The investigation results showed that the proposed constant was essentially different from the existing polar substituent constants and the existing radical substituent constants.For different aromatic compounds,the availability of the new constant was confirmed by the good correlations with IP of different methods.The constant was also employed to scale the substituent effect on enthalpies of complexation for some para-substituted aromatic carbonyl compounds.It was expected that the electron ionization substituent constant can be applied to QSPR study on organic ionic compounds.
关键词
取代基效应/电离能/取代基参数/取代苯/光电光谱Key words
substituent effect/electron ionization substituent constant/ionization potential/substituted benzene/photoelectron spectroscopy引用本文复制引用
基金项目
国家自然科学基金资助项目(21472040)
国家自然科学基金资助项目(21672058)
湖南教育厅项目(16B087)
出版年
2019
NETL
NSTL
万方数据