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