Ab initio calculations of pKa values of some organic acids in aqueous solution

Journal of Molecular Structure: THEOCHEM

Volumn 620, Issue 2-3, 2003, Pages 257-263

  Namazian, Mansoor ^a   Heidary, Houman ^a  

^a YAZD UNIVERSITY   (Iran)

Author keywords

Ab initio calculations; Alcohols; Carboxylic acids; pKa; Polarized continuum model; Solvation energy

Indexed keywords

ALCOHOL DERIVATIVE; CARBOXYLIC ACID;

AB INITIO CALCULATION; AQUEOUS SOLUTION; ARTICLE; CHEMICAL REACTION KINETICS; DISSOCIATION; ELECTRICITY; ENERGY; ENTROPY; MODEL; MOLECULAR INTERACTION; PKA; POLARIZATION; SOLVATION; THERMAL ANALYSIS;

EID: 84962428105     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(02)00640-1     Document Type: Article

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