Predicting the relative solubilities of racemic and enantiopure crystals by density-functional theory

Angewandte Chemie - International Edition

Volumn 53, Issue 30, 2014, Pages 7879-7882

  Otero De La Roza, Alberto ^a   Cao, Blessing Huynh ^b   Price, Ivy K ^b   Hein, Jason E ^b   Johnson, Erin R ^b  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

density functional calculations; enantiomeric excess; racemic mixtures; solubility

Indexed keywords

CALCULATIONS; DENSITY FUNCTIONAL THEORY; DISPERSIONS; ENANTIOMERS; SOLUBILITY; STEREOCHEMISTRY; THERMODYNAMIC PROPERTIES;

DENSITY FUNCTIONALS; DENSITY-FUNCTIONAL CALCULATIONS; ENANTIOMERIC EXCESS; ENANTIOPURE COMPOUNDS; PREFERENTIAL CRYSTALLIZATION; RACEMIC MIXTURES; RELATIVE STABILITIES; THERMODYNAMIC MODEL;

FORECASTING;

EID: 84904670236     PISSN: 14337851     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.201403541     Document Type: Article

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