Theoretical determination of the pKas of the 8-hydroxyquinoline-5-sulfonic acid: A DFT based approach

Chemical Physics Letters

Volumn 472, Issue 1-3, 2009, Pages 30-34

  Le Bahers, Tangui ^a   Adamo, Carlo ^a   Ciofini, Ilaria ^a  

^a PSL RESEARCH UNIVERSITY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ACIDS; CONTINUUM MECHANICS; DISSOCIATION;

8-HYDROXYQUINOLINE; AB-INITIO; ACID DISSOCIATION CONSTANTS; BULK SOLVENTS; COMPUTATIONAL PROTOCOLS; DENSITY FUNCTIONAL; DISTRIBUTION DIAGRAMS; EXPERIMENTAL DATUM; EXPLICIT WATERS; HYBRID EXCHANGES; IN LINES; POLARIZABLE CONTINUUM MODELS; RELATIVE CONCENTRATIONS; SOLUTE-SOLVENT INTERACTIONS; SULFONIC ACIDS;

DENSITY FUNCTIONAL THEORY;

EID: 63149180512     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.02.072     Document Type: Article

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