对苯二酚成键特性及半醌稳定性的量子化学研究  

Quantum Chemistry Research on Bonds Characteristics of Hydroquinone and Stability of Half Quinone Free Group

作　　者：马瑞进[1] 龙翔云[1] 尹作栋[1] 

机构地区：[1]广西大学化学化工学院,广西南宁530004

出　　处：《化工技术与开发》2008年第8期8-9,共2页Technology & Development of Chemical Industry

摘　　要：采用B3LYP方法和6-311++G(3df,2P)基组,通过密度泛函理论(DFT),对对苯二酚结构进行了优化,并分别计算了原子间键长、键角、单点能和Mullikin电荷分布,结合自然键(NBO)理论分析其成键特性。并对其产生的半醌自由基的稳定性进行了量化研究。DFT/B3LYP calculations at 6-31G （3df,2p）basis group was used to carry out for the optimization of the hydroquinone structure. The lengths and bond angles, single energy and Mullikin charge density, were calculated. Then, the characteristics of bonds with NBO theory were analyzed, and the stability of half quinone free group was researched.

关 键 词：密度泛函 对苯二酚 半醌自由基 自然键理论 

分 类 号：O641.121[理学—物理化学]