摘要
运用密度泛函理论方法 ,研究了混酸和O3 NO2 体系两种硝化剂硝化蒽醌的机理和热力学。由于反应机理不同 ,采用混酸硝化剂时反应的选择性很差。而采用O3 NO2 体系硝化剂 ,反应具有良好的
When anthraquinone (AQ) is nitrated by mixed acid or O 3 NO 2 system, different product distribution would be got. To give an explanation of it, density functional theory was used to investigate the two kinds of AQ nitration.Since the mechanisms of two methods are not the same ,the nitration by mixed acid shows poor selectivity, while the nitration by O 3 NO 2 system shows better 1 position and mononitration selectivity.
出处
《化学通报》
CAS
CSCD
北大核心
2002年第12期831-835,共5页
Chemistry
基金
国家教育部博士点基金 (BJ970 1)
江苏省自然科学基金(BK990 71)资助项目
