Theoretical prediction of p K a values of seleninic, selenenic, sulfinic, and carboxylic acids by quantum-chemical methods

Journal of Physical Chemistry A

Volumn 114, Issue 47, 2010, Pages 12470-12478

  Ali, S Tahir ^a   Karamat, Sajjad ^a   Kóňa, Juraj ^b   Fabian, Walter M F ^a  

^a UNIVERSITY OF GRAZ   (Austria)

^b INSTITUTE OF CHEMISTRY   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; AQUEOUS ACIDS; BASIS SETS; BENZOIC ACID; C-PCM SOLVATION MODEL; CORRELATION COEFFICIENT; CORRELATION EQUATION; COSMO-RS; DIFFUSE FUNCTIONS; MEAN ABSOLUTE DEVIATIONS; QUANTUM-CHEMICAL METHODS; SOLVATION MODELS; THEORETICAL PREDICTION; THERMODYNAMIC CYCLE;

CARBOXYLIC ACIDS; DISSOCIATION; QUANTUM CHEMISTRY; THERMODYNAMIC PROPERTIES;

SOLVATION;

BENZOIC ACID DERIVATIVE; CARBOXYLIC ACID; ORGANOSELENIUM DERIVATIVE; SELENINIC ACID; SOLVENT; SULFENIC ACID DERIVATIVE; SULFINIC ACID DERIVATIVE;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; GAS; METHODOLOGY; PH; QUANTUM THEORY; STATISTICAL MODEL; THERMODYNAMICS;

BENZOIC ACIDS; CARBOXYLIC ACIDS; CHEMISTRY; GASES; HYDROGEN-ION CONCENTRATION; MODELS, CHEMICAL; MODELS, STATISTICAL; ORGANOSELENIUM COMPOUNDS; QUANTUM THEORY; SOLVENTS; SULFENIC ACIDS; SULFINIC ACIDS; THERMODYNAMICS;

EID: 78649538398     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp102266v     Document Type: Article

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