密度泛函理论研究冠醚与K 配位的定量构效关系

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ET四个量子化学参效,用来预测开链冠醚和15-冠-5衍生物与碱金属K 配位的稳定常效,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.

QSPR Study of Crown Ether Complexes with K by Density Functional Theory

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 pre-dictive capability.