Sriprajak KrongsukTeerakiat KerdcharoenSupot HannongbuaMahidol UniversityChulalongkorn University2018-07-242018-07-242003-05-01Journal of Physical Chemistry B. Vol.107, No.17 (2003), 4175-4181108956472-s2.0-0038341748https://repository.li.mahidol.ac.th/handle/20.500.14594/20817The solvation structure of 1,4,7,10,13,16-hexaoxacyclooctadecane (18-crown-6) in aqueous solution has been investigated using the Metropolis Monte Carlo scheme. Simulations have been performed for a system containing one 18-crown-6 molecule and 500 water molecules. An intermolecular potential function between 18-crown-6 and water has been newly developed, on the basis of ab initio calculations. The MCY potential model was employed to describe water-water interactions. Two water molecules were found in the first hydration shell of the ligand: one molecule was above the ligand plane and another was below it. Each water molecule forms mobile hydrogen bonds with the 18-crown-6 molecule; i.e., the O atom of the water molecule is localized above the ligand cavity, whereas the two H atoms were found to coordinate nonlocally to two of the three O atoms lying on each side of the ligand. In addition, precise orientation and detailed characteristics of the solvation have been comprehensively investigated and displayed.Mahidol UniversityChemistryMaterials ScienceArticleSCOPUS10.1021/jp026762t