氢化可的松的热力学函数和晶体结构——密度泛函理论分析

Thermodynamic function and crystal structure of hydrocortisone——Analysis by density functional theory

采用密度泛函理论B3LYP/6-31G和B3LYP/6-311G*方法优化了气相状态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各原子净电荷及前沿轨道分布;基于简谐振动分析求得氢化可的松的红外光谱频率和热力学函数;并计算了环己烷、乙酸丁酯、二氯乙烷、异丙醇、甲醇、水六种不同极性的溶剂对氢化可的松几何构型、电荷分布及能量的影响.结果表明,由理论计算得到的氢化可的松的晶体结构与实测的晶体结构接近.

The geometric structure of hydrocortisone was calculated and optimized at the B3LYP/6-31G and B3LYP/6-311G＊ level of density functional theory. The atomic charges and frontier molecular orbitals of hydrocortisone were obtained based on the optimized structure; and its infrared spectrum vibrational frequencies and thermodynamic properties were calculated using simple harmonic vibration method. Moreover, the effects of six kinds of solvents with different polarity, including cyclohexane, butyl acetate, 1,1-dichloroethane, iso-propanol, methanol, and water, on the geometric structure, atomic charges and energy of hydrocortisone were calculated. Results indicate that the calculated crystal structure of hydrocortisone agrees well with the experimental one.