【摘要】 用密度泛函理论(DFT),在B3LYP/6-31G(d)水平上对冠醚分子进行几何优化和计算,得到四极矩Qii,偶极矩μ,熵S,总能量Er四个量子化学参数,用来预测开链冠醚和15-冠-5衍生物与碱金属K+配位的稳定常数,用线性回归方法建立了这些参数与冠醚/K+配位稳定常数的结构-性能定量关系(QSPR)模型,此模型的相关系数R为0.924 4,标准误差s为0.257 5.结果表明,用这些量子化学参数所建立的冠醚QSPR模型具有可靠的预测能力.更多还原

【Abstract】 Density functional theory(DFT) calculations are carried out for crown etheric molecules at the B3LYP/6-31G(d) level,and the calculated results of the quadrupole moment(Qii),the molecular dipole moment(μ),the entropy(S),and the total energy(ET) are used to predict the stability constants of open chain crown etheric molecules and 15-crown-5 ether derivants with alkali metal cations K+.Multiple linear stepwise regression analysis is used to generate one quantitative structure-property relationship(QSPR) models having correlation coefficient R of 0.924 4 for the logarithmic stability constants value lgK and a standard error of s=0.257 5,investigated results indicate that QSPR models given here have reliable predictive capability.更多还原