基于福井函数计算方法的Fries重排反应机理研究
Mechanism research of Fries rearrangement based on Fukui function
李振礼 1张瑞文 1沈嘉佳 1刘洋 1杨华丽 1程卯生1
作者信息
- 1. 沈阳药科大学 基于靶点的药物设计与研究教育部重点实验室,辽宁沈阳 110016
- 折叠
摘要
目的 利用福井函数计算方法对反应位点进行预测,探究喹啉类化合物N3苯环上Fries重排反应的机理.方法 针对分子间重排和分子内重排两种反应机理,分别进行反应底物的福井函数计算,并通过合成实验进行验证.结果 与结论在喹啉类化合物N3的Fries重排反应中,以分子内重排解释其反应机理更为合理.
Abstract
The Fries rearrangement plays an important role in the syntheses of various drugs.The current widely recognized mechanisms of Fries rearrangement are intermolecular mechanism and intramolecular mechanism.In this article,the mechanism of Fries rearrangement on the phenyl ring of quinoline compound N3 was explored by calculating and predicting reaction sites using Fukui functions,then the result was verified through synthetic experiments.The results indicate that the intramolecular rearrangement mechanism is more reasonable for quinoline compound N3,which provides a new research idea for exploring the mechanism of Fries rearrangement reaction.
关键词
Fries重排/福井函数/反应位点预测Key words
Fries rearrangement/Fukui function/prediction of reactive site引用本文复制引用
出版年
2024
NETL
NSTL
万方数据