Saeed Musabbir A, Wong Bryan M, Fronczek Frank R, Venkatraman Ramaiyer, Hossain Md Alamgir
Department of Chemistry and Biochemistry, Jackson State University, Jackson, MS 39212.
Cryst Growth Des. 2010 Apr 7;10(4):1486-1488. doi: 10.1021/cg100161a.
Structural analysis of an adduct of a thiophene-based cryptand with tosylic acid shows the formation of a hybrid amine-water cyclic pentamer composed of four water molecules and one protonated amine in the charged hydrophobic cavity. The bulky tosylate groups remain outside the cavity, making the ligand favorable for hosting water molecules. Ab initio calculations based on density functional theory (DFT) confirm that the hybrid amine-water pentamer is stabilized inside the hydrophobic cavity of the cryptand.
基于噻吩的穴醚与对甲苯磺酸加合物的结构分析表明，在带电疏水腔内形成了由四个水分子和一个质子化胺组成的混合胺 - 水环状五聚体。庞大的对甲苯磺酸根离子基团保留在腔外，使得该配体有利于容纳水分子。基于密度泛函理论（DFT）的从头算计算证实，混合胺 - 水五聚体在穴醚的疏水腔内得以稳定。
