First Principles Calculations of Aqueous pKa Values for Organic and Inorganic Acids Using COSMO-RS Reveal an Inconsistency in the Slope of the pKa Scale

Journal of Physical Chemistry A

Volumn 107, Issue 44, 2003, Pages 9380-9386

  Klamt, Andreas ^a   Eckert, Frank ^a   Diedenhofen, Michael ^a   Beck, Michael E ^b  

^a COSMOlogic GmbH and COKG ^*  (Germany)

^b BAYER CROPSCIENCE AG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; DIELECTRIC PROPERTIES; DISSOCIATION; DRUG PRODUCTS; FREE ENERGY; INORGANIC ACIDS; THERMODYNAMICS;

FIRST PRINCIPLES CALCULATIONS; SOLVATION MODEL;

ORGANIC ACIDS;

EID: 0242540027     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp034688o     Document Type: Article

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