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dc.contributor.authorCarter, Damien
dc.contributor.authorKahr, B.
dc.contributor.authorRohl, Andrew
dc.date.accessioned2017-01-30T14:20:25Z
dc.date.available2017-01-30T14:20:25Z
dc.date.created2012-06-18T20:00:49Z
dc.date.issued2012
dc.identifier.citationCarter, Damien and Kahr, Bart and Rohl, Andrew. 2012. Computational methodology for chirality determination in the Soai reaction by crystals: γ-glycine. Theoretical Chemistry Accounts. 131 (2): pp. 1125-1131.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/38423
dc.identifier.doi10.1007/s00214-012-1125-y
dc.description.abstract

The autocatalytic Soai reaction gives abundant evidence of the enantioselective adsorption of organic compounds on a variety of crystals. Computational modelling can provide insight into mechanisms of enantioselectivity. Here, we use a combination of simulated annealing, forcefield, and quantum mechanical methods to examine interactions of pyrimidyl-5-carbaldehyde and 2-methylpyrimidyl-5-carbaldehyde with surfaces of γ-glycine. Using binding energy results, we predict the exposure of the pro-stereogenic S face of pyrimidyl-5-carbaldehyde (~65%) and 2-methylpyrimidyl-5-carbaldehyde (>90%) on the (1 Ī 0) and ( Ī 1 0) surfaces. The aim is to develop a robust computational methodology that can be applied to understanding crystal-biased asymmetric synthesis.

dc.publisherSpringer-Verlag 2007
dc.titleComputational methodology for chirality determination in the Soai reaction by crystals: γ-glycine
dc.typeJournal Article
dcterms.source.volume131
dcterms.source.number2
dcterms.source.startPage1125
dcterms.source.endPage1131
dcterms.source.issn14322234
dcterms.source.titleTheor Chem Acc
curtin.department
curtin.accessStatusFulltext not available


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