A Universal Organic Solvation Model.
Copyright policy )A Universal Organic Solvation Model.
Thepartitioningofamoleculebetweentwophaseshasinnumerableconsequencesinchemistry;forexample,thepartitioning between air and neat liquid determinesvaporpressure(Henry’slaw),thepartitioningbetweenaqueousbiophasesandlipidbilayersiscriticaltodrugdelivery,andthedifferentialpartitioningoftransitionstatesandreactantsbetweentwomediaisthecauseofsolventeffectsontheratesandproductratiosofreac-tions. Bytheuseoffreeenergycycles,thepredictionofallsuchphenomenacanbereducedtothecalculationoffreeenergiesofsolvationforvarioussolutesinvarioussolvents. Herewereportacomputationalmodelforcal-culatingsuchquantitiesforanymoleculecomposedofH,C,N,O,F,S,Cl,Br,and/orIinessentiallyanyorganicsolvent. Themeanunsignederrorisunder0.5kcal.Historically,mostattemptstodeveloppredictivemod-elsforsolvationortransferfreeenergieshaveexaminedmultivariatequantitativestructure-propertyrelation-shipsandtypicallyinvolveassigningadditivefragmentcontributionstodifferentfunctionalgroups.
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