ISSN:
0192-8651
Keywords:
solution structuring
;
radial distribution functions
;
available volume
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
The traditional method of analyzing solution structuring properties of solutes using atom-atom radial distribution functions (rdfs) can give rise to misleading interpretations when the volume occupied by the solute is ignored. It is shown by using the examples of O(4) in α- and β-D-allose that a more reliable interpretation of rdfs can be obtained by normalising the rdf using the available volume, rather than the traditional volume of a spherical shell. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 363-367, 1998
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
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