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Molecular dynamics study of ion capture from water by a model ionophore, tetraprotonated cryptand SC24The molecular dynamics of chloride capture from water by the tetraprotonated cryptand SC24 has been studied for the cases of 19 distances between the criptand and the chloride. The chloride capture is found to be characterized by a rapid cooperative change in the conformation of the cryptand when the Cl(-) begins to enter the ligand and just as it encounters the energy barrier. The conformational transition is associated with a shift of three N-H bonds from the pure endo orientation, such that they point toward the chloride.
Document ID
19890041922
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Owenson, Brian
(NASA Ames Research Center Moffett Field, CA, United States)
Macelroy, Robert D.
(NASA Ames Research Center Moffett Field, CA, United States)
Pohorille, Andrew
(California, University Berkeley, United States)
Date Acquired
August 14, 2013
Publication Date
January 1, 1988
Publication Information
Publication: American Chemical Society, Journal
Volume: 110
Issue: 21 1
ISSN: 0002-7863
Subject Category
Inorganic And Physical Chemistry
Accession Number
89A29293
Funding Number(s)
CONTRACT_GRANT: NCA2-108
Distribution Limits
Public
Copyright
Other

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