THE INFLUENCE OF STRUCTURAL EFFECTS ON THE COMPLEXING ABILITY OF CROWN ETHERS
THE INFLUENCE OF STRUCTURAL EFFECTS ON THE COMPLEXING ABILITY OF CROWN ETHERS
复制标题
结构效应对冠醚络合能力的影响
DOI：
10.1080/00958970008054931
复制
发表时间：
2000
期刊：
影响因子：
--
通讯作者：
M. K. Kalinowski
中科院分区：
文献类型：
--
作者：
S. Filipek;P. Rudziński;M. K. Kalinowski
包括阳离子-配体体系相互作用能在内的简单回归在一定程度上解释了9个18-冠-6醚与钾离子在甲醇中形成的络合物稳定常数的对数变异性。对于分子动力学计算中发现的能量最小化结构，计算了原子电荷。为了模拟络合阳离子的剩余溶剂化过程，在大环面上下引入了两个CH3OH分子。计算中考虑了金属阳离子对所产生的原子电荷的极化效应，并发现这是与实验数据进行令人满意的关联的关键。
Abstract Simple regression including interaction energies of the cation-ligand systems explains to some extent the variability in logarithms of stability constants of complexes formed by a series of nine 18-crown-6 ethers with potassium cations in methanol. The atomic charges were calculated for energy minimized structures, found during molecular dynamics computations. In order to mimic the residual solvation of complexed cations, two CH3OH molecules were incorporated above and below the macrocyclic plane. Polarization effects of the metal cation on the resulting atomic charges were considered in calculations and found to be crucial for satisfactory correlations with experimental data.
影响因子：
3
作者：
WEINER, SJ;KOLLMAN, PA;CASE, DA
通讯作者：
CASE, DA