Chorand crown ether macrocycle–alkali metal cation 1:1 complexes ‘Host-guest’ effect investigated directly by mass spectrometry
Chorand crown ether macrocycle–alkali metal cation 1:1 complexes ‘Host-guest’ effect investigated directly by mass spectrometry
复制标题
冠醚大环-碱金属阳离子1:1配合物“主客体”效应直接通过质谱法研究
DOI：
10.1039/a802607f
复制
发表时间：
1998
期刊：
影响因子：
--
通讯作者：
H. Abdoul
中科院分区：
文献类型：
--
作者：
H. Abdoul
用电喷雾质谱计研究了溶液中氯代冠醚大环(12C4、15C5、18C6)与碱金属阳离子(M+：Li+、Na+、K+、Rb+、Cs+)的相互作用。首次从溶液中直接研究了“主客体”效应。虽然与计算结果的比较表明，在竞争中，不同络合物的相对丰度与它们的相对稳定性有很好的相关性，但观察到不同的络合物并不符合最佳的“空穴大小”规则。1：1络合物的结构和结合能由经验力场CHARMm确定，并与从头计算进行了比较。
An electrospray mass spectrometer is used to investigate the interaction between chorand crown ether macrocycles (12C4, 15C5, 18C6) and alkali metal cations (M+:Li+, Na+, K+, Rb+, Cs+) in solution. The ‘host–guest’ effect can be investigated for the first time directly from solution. It is observed that the best fit ‘hole-size’ rule is not obeyed, although comparison with calculations show that, in competition, the relative abundances of different complexes correlate well with their relative stabilities. Structures and binding energies of the 1:1 complexes are determined by the empirical force field CHARMm and are compared to abinitio calculations.