Publication: How many water molecules in the hydration shell of 18-crown-6? Monte Carlo simulations based on ab initio-derived potential energy surface
Issued Date
2003-05-01
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10895647
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2-s2.0-0038341748
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Mahidol University
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SCOPUS
Bibliographic Citation
Journal of Physical Chemistry B. Vol.107, No.17 (2003), 4175-4181
Suggested Citation
Sriprajak Krongsuk, Teerakiat Kerdcharoen, Supot Hannongbua How many water molecules in the hydration shell of 18-crown-6? Monte Carlo simulations based on ab initio-derived potential energy surface. Journal of Physical Chemistry B. Vol.107, No.17 (2003), 4175-4181. doi:10.1021/jp026762t Retrieved from: https://repository.li.mahidol.ac.th/handle/20.500.14594/20817
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Title
How many water molecules in the hydration shell of 18-crown-6? Monte Carlo simulations based on ab initio-derived potential energy surface
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Abstract
The 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.