Prediction of acidity in acetonitrile solution with COSMO-RS

Journal of Computational Chemistry

Volumn 30, Issue 5, 2009, Pages 799-810

  Eckert, Frank ^a   Leito, Ivo ^b   Kaljurand, Ivari ^b   Kütt, Agnes ^b   Klamt, Andreas ^b,c   Diedenhofen, Michael ^a  

^a COSMOlogic GmbH and Co KG ^*  (Germany)

^b UNIVERSITY OF TARTU   (Estonia)

^c UNIVERSITY OF REGENSBURG   (Germany)

Author keywords

Acetonitrile; Acidity; COSMO; COSMO RS; Density functional theory; pKa

Indexed keywords

AB-INITIO; ACETONITRILE SOLUTIONS; CALCULATED VALUES; COSMO; COSMO-RS; DIELECTRIC CONTINUUMS; ELECTRON-DELOCALIZATION; GOOD CORRELATIONS; MULTIFUNCTIONAL COMPOUNDS; PKA; PREDICTION METHODS; PREDICTION MODELS; PREDICTIVITY; QUANTUM CHEMICALS; ROOT MEAN SQUARE DEVIATIONS; STANDARD DEVIATIONS; STATISTICAL THERMODYNAMICS; TEST SETS; THEORETICAL VALUES;

ACETONITRILE; NEGATIVE IONS; ORGANIC ACIDS; QUANTUM THEORY; RAPID SOLIDIFICATION; SOLVATION; STATISTICAL MECHANICS; STATISTICAL TESTS; THERMODYNAMICS;

DENSITY FUNCTIONAL THEORY;

ACETONITRILE; ACETONITRILE DERIVATIVE; CARBOXYLIC ACID;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPARATIVE STUDY; KINETICS; PH; QUANTUM THEORY; THERMODYNAMICS;

ACETONITRILES; CARBOXYLIC ACIDS; HYDROGEN-ION CONCENTRATION; KINETICS; MODELS, CHEMICAL; QUANTUM THEORY; THERMODYNAMICS;

EID: 64549099389     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21103     Document Type: Article

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