Computational determination of pK a values. A comparison of different theoretical approaches and a novel procedure

Journal of Molecular Structure: THEOCHEM

Volumn 684, Issue 1-3, 2004, Pages 121-128

  Soriano, Elena ^a   Cerdán, Sebastián ^b   Ballesteros, Paloma ^a  

^a UNIVERSIDAD NACIONAL DE EDUCACIÓN A DISTANCIA   (Spain)

^b INSTITUTO DE INVESTIGACIONES BIOMÉDICAS ALBERTO SOLS   (Spain)

Author keywords

Atomic charge; Frontier orbital energy; pH indicators; pK a prediction; Quantitative structure property relationships (QSPR)

Indexed keywords

AMPHOLYTE; IMIDAZOLE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL ANALYSIS; LINEAR REGRESSION ANALYSIS; QUANTITATIVE ANALYSIS; STRUCTURE ACTIVITY RELATION; THEORY;

EID: 5444239254     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.06.041     Document Type: Article

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