Prediction of the pKa values of amines using ab initio methods and free-energy perturbations

Industrial and Engineering Chemistry Research

Volumn 42, Issue 19, 2003, Pages 4414-4421

  Da Silva, Eirik F ^a   Svendsen, Hallvard F ^a  

^a NORWEGIAN UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

FREE ENERGY; HYDROGEN BONDS; MOLECULAR VIBRATIONS; MONTE CARLO METHODS; PERTURBATION TECHNIQUES;

CONTINUUM MODELS;

AMINES;

AMINE;

AMINE;

AB INITIO CALCULATION; ARTICLE; ENERGY RESOURCE; GAS; HYDROGEN BOND; MATHEMATICAL ANALYSIS; MODEL; MONTE CARLO METHOD; PHASE TRANSITION; PKA; PREDICTION; SOLVATION; TEMPERATURE DEPENDENCE; VIBRATION;

EID: 0141656476     PISSN: 08885885     EISSN: None     Source Type: Journal    
DOI: 10.1021/ie020808n     Document Type: Article

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