【摘要】 用量子化学密度泛函理论方法,在B3LYP/6-311+G(d,p)//B3LYP/3-21G(d)水平上,对6α-羟基雄酮(6α)和6β-羟基雄酮(6β)分子进行了理论计算:优化得到了它们的平衡几何构型,并计算了它们的谐振动频率.结果表明:基态6β比基态的6α总能量低,较稳定;在PM3/CIS水平上计算了它们的电子光谱,得到了由基态到各激发态的垂直跃迁能和相应的振子强度,从理论上预测了该二化合物的最大吸收波长.更多还原

【Abstract】 Results of density functional theory(DFT) calculations are reported for 6α-Hydroxy-androsterone(6α) and 6β-Hydroxy-androsterone (6β) at B3LYP/6-311+G(d,p)//B3LYP/3-21G(d) level,the equilibrium geometries of 6α and 6βwere optimized and the harmonic vibrational frequencies were calculated . The calculating results show that the ground state of 6β is lower than that of 6α in total energy. At PM3/CIS level, their electronic spectrum were calculated and the vertical excitation energies and corresponding oscillator strength from the ground states to the excited states are obtained. The current study can forcast the maximum absorption wave-lenths of them in theory.更多还原