Calculations of pKa values of carboxylic acids in aqueous solution using density functional theory

Journal of Chemical Thermodynamics

Volumn 38, Issue 12, 2006, Pages 1495-1502

  Namazian, Mansoor ^a   Halvani, Sakineh ^a  

^a YAZD UNIVERSITY   (Iran)

Author keywords

Carboxylic acids; Density functional theory; PCM; pKa

Indexed keywords

CONTINUUM MECHANICS; LIGHT POLARIZATION; MEASUREMENT ERRORS; PROBABILITY DENSITY FUNCTION; RATE CONSTANTS; SOLUTIONS;

DENSITY FUNCTIONAL THEORY; POLARIZED CONTINUUM MODEL (PCM); THERMODYNAMIC CYCLES;

CARBOXYLIC ACIDS;

EID: 33750375717     PISSN: 00219614     EISSN: 10963626     Source Type: Journal    
DOI: 10.1016/j.jct.2006.05.002     Document Type: Article

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