氢化可的松和表氢化可的松的密度泛函理论研究  

Study of hydrocortisone and epihydrocortisone by density functional theory

作　　者：曾玉香[1] 王超[2] 王炳强[1] 

机构地区：[1]天津渤海职业技术学院环境工程系,天津300402 [2]天津市环境保护科学研究院,天津300191

出　　处：《化学研究》2011年第4期77-83,共7页Chemical Research

基　　金：天津市高等学校科技发展基金计划项目(20060218)

摘　　要：采用密度泛函理论B3LYP/6-31G和B3LYP/6-311G*方法优化了氢化可的松和表氢化可的松的几何结构,利用优化的结构得到了氢化可的松和表氢化可的松的原子净电荷、总能量及前沿分子轨道组成.基于简谐振动分析求得了氢化可的松和表氢化可的松的红外光谱频率和强度,由统计热力学分析得到了热力学函数;进而确定了氢化可的松和表氢化可的松两种异构体的结构和性质差别.The geometric structures of hydrocortisone and epihydrocortisone were calculated and optimized at the B3LYP/6-31G and B3LYP/6-311G＊ levels of density functional theory.The atomic charges,total energies and frontier molecular orbitals of hydrocortisone and epihydrocortisone were obtained based on the optimized structure.The frequencies and intensity of the infrared spectra of hydrocortisone and epihydrocortisone were calculated based on simple harmonic vibration analysis.Besides,the thermodynamic functions of hydrocortisone and epihydrocortisone were calculated by using statistical thermodynamic method,thereby the differences among the structures and properties of the isomers,hydrocortisone and epihydrocortisone,were determined.

关 键 词：氢化可的松 表氢化可的松 异构体 密度泛函理论 

分 类 号：O641[理学—物理化学]