Document Detail


Theoretical investigations into the enantiomeric and racemic forms of α-(trifluoromethyl)lactic acid.
MedLine Citation:
PMID:  20949192     Owner:  NLM     Status:  In-Process    
Abstract/OtherAbstract:
There are many different hypotheses on the origin of biomolecular homochirality. One possible scenario concerns the enantiomeric enrichment of a nearly racemic solid via self-disproportionation of enantiomers. In particular, in a recent paper Soloshonok and co-workers showed a first example of optical self-purification of α-(trifluoromethyl)lactic acid by sublimation [V. A. Soloshonok et al., J. Am. Chem. Soc. 2007, 129, 12112]. Here we present detailed theoretical studies of α-(trifluoromethyl)lactic acid in the solid state as well as in the gas-phase dimeric form. The calculations of energy differences between dimers show that in the solid state the enantiomeric pure compound is energetically preferred, while in the gas phase the equilibrium shifts towards the racemic mixture although thermodynamic corrections cannot be neglected, thus providing a detailed microscopic explanation for the enantio-purification process for the first time.
Authors:
Ralf Tonner; Vadim A Soloshonok; Peter Schwerdtfeger
Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't     Date:  2010-10-14
Journal Detail:
Title:  Physical chemistry chemical physics : PCCP     Volume:  13     ISSN:  1463-9084     ISO Abbreviation:  Phys Chem Chem Phys     Publication Date:  2011 Jan 
Date Detail:
Created Date:  2010-12-24     Completed Date:  -     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  100888160     Medline TA:  Phys Chem Chem Phys     Country:  England    
Other Details:
Languages:  eng     Pagination:  811-7     Citation Subset:  IM    
Affiliation:
Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße, 35032 Marburg, Germany.
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