Accurate pKa determination for a heterogeneous group of organic molecules

ChemPhysChem

Volumn 5, Issue 10, 2004, Pages 1513-1522

  Schmidt Am Busch, Marcel ^a   Knapp, Ernst Walter ^a  

^a FREIE UNIVERSITÄT BERLIN   (Germany)

Author keywords

Acids; Density functional calculations; pKa values; Protonation; Solvation energy

Indexed keywords

ACIDITY; ACIDS; AMINES; BENZOIC ACID; COMPUTATION THEORY; ELECTROSTATICS; GASES; MOLECULES; POISSON EQUATION; PROTONATION; SOLVATION; THERMODYNAMIC PROPERTIES; WAVE FUNCTIONS;

COMPUTATIONAL PROCEDURES; ELECTROSTATIC CONTRIBUTIONS; ELECTROSTATIC POTENTIALS; MOLECULAR WAVE FUNCTIONS; PKA VALUES; ROOT MEAN SQUARE DEVIATIONS; SINGLE-MOLECULE STUDIES; SOLVATION ENERGY;

DENSITY FUNCTIONAL THEORY;

BENZOIC ACID; CARBOXYLIC ACID; IMIDAZOLE DERIVATIVE; IMIDE; ORGANIC COMPOUND; PHENOL; PYRIDINE DERIVATIVE;

ACIDITY; ALKALINITY; ARTICLE; BINDING AFFINITY; DENSITY FUNCTIONAL THEORY; ELECTRICITY; PKA; POISSON DISTRIBUTION; QUANTUM MECHANICS; SOLVATION;

EID: 84962450101     PISSN: 14394235     EISSN: None     Source Type: Journal    
DOI: 10.1002/cphc.200400171     Document Type: Article

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