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dc.contributor.authorLeusen, Frank J.J.*
dc.date.accessioned2009-09-30T10:41:15Z
dc.date.available2009-09-30T10:41:15Z
dc.date.issued2003
dc.identifier.citationLeusen, F.J.J. (2003). Crystal Structure Prediction of Diastereomeric Salts: A Step toward Rationalization of Racemate Resolution. Crystal Growth & Design. Vol. 3, No. 2, pp. 189-192.en
dc.identifier.urihttp://hdl.handle.net/10454/3555
dc.descriptionNoen
dc.description.abstractCrystal structure prediction simulations were carried out to explore the solid state packing alternatives of two diastereomeric salts consisting of a chlorine-substituted cyclic phosphoric acid and the two enantiomers of ephedrine. The experimentally observed crystal structures were correctly simulated with an error of a few kcal/mol. This represents a significant achievement in crystal structure prediction due to the complexity of the mathematical search problem at hand (two distinct molecules in the asymmetric unit, one of which is flexible) and due to the complex energetics of these organic salts. In principle, these simulations show the way toward a truly predictive model for racemate resolution by preferential crystallization of diastereomeric salts.en
dc.language.isoenen
dc.relation.isreferencedbyhttp://dx.doi.org/10.1021/cg020034den
dc.subjectOrganic compoundsen
dc.subjectAlcoholsen
dc.subjectAmmonium Organic compoundsen
dc.subjectBenzenic compounden
dc.subjectChlorine Organic compoundsen
dc.subjectOrganic phosphateen
dc.subjectOxygen phosphorus heterocycleen
dc.subjectCocrystallizationen
dc.subjectDiastereomeren
dc.subjectCrystal structureen
dc.subjectMathematical modelsen
dc.subjectDigital simulationen
dc.titleCrystal Structure Prediction of Diastereomeric Salts: A Step toward Rationalization of Racemate Resolution.en
dc.status.refereedYesen
dc.typeArticleen
dc.type.versionNo full-text available in the repositoryen


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