Quantum mechanical based approaches for predicting pKa values of carboxylic acids: evaluating the performance of different strategies

RSC Advances ◽  
2016 ◽  
Vol 6 (113) ◽  
pp. 112057-112064 ◽  
Author(s):  
Aida Mariana Rebollar-Zepeda ◽  
Annia Galano
Keyword(s):  
Carboxylic Acids ◽  
Quantum Mechanical ◽  
Pka Values ◽  
Solvent Model

The FP method is recommended for estimating pKa values of carboxylic acids for which this information is still unknown, especially in combination with the PBE0 functional (MUE = 0.26) and the SMD solvent model.

Estimation of pKa values for carboxylic acids, alcohols, phenols and amines using changes in the relative Gibbs free energy

2012 ◽  
Vol 313 ◽  
pp. 148-155 ◽  
Author(s):  
Yue Zeng ◽  
Xianglan Chen ◽  
Dongbo Zhao ◽  
Haitao Li ◽  
Youyu Zhang ◽  
...  
Keyword(s):  
Free Energy ◽  
Carboxylic Acids ◽  
Gibbs Free Energy ◽  
Pka Values ◽  
Relative Gibbs Free Energy

Calculation of pKa values of carboxylic acids: Application to bilirubin

2010 ◽  
Vol 947 (1-3) ◽  
pp. 76-82 ◽  
Author(s):  
Rok Borštnar ◽  
Amrita Roy Choudhury ◽  
Jernej Stare ◽  
Marjana Novič ◽  
Janez Mavri
Keyword(s):  
Carboxylic Acids ◽  
Pka Values

Computing pKa Values with a Mixing Hamiltonian Quantum Mechanical/Molecular Mechanical Approach

2013 ◽  
Vol 9 (9) ◽  
pp. 4257-4265 ◽  
Author(s):  
Yang Liu ◽  
Xiaoli Fan ◽  
Yingdi Jin ◽  
Xiangqian Hu ◽  
Hao Hu
Keyword(s):  
Quantum Mechanical ◽  
Pka Values ◽  
Mechanical Approach
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