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Author: Subject: Calculation of PKa
tapira1
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[*] posted on 9-3-2014 at 15:10
Calculation of PKa


Need a program able to calculate the PKa of a molecule having three functional groups with labile hydrogens. My copy of ACD is unable to do that. Which other program can be used in its place?
Thanks for your consideration.
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TianjinLover
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[*] posted on 4-11-2015 at 09:18


take this for reference:
[1] Bo Li, XiaoYing Sun and Dangsheng Su*,Calibration of the basic strength of the nitrogen groups on the nanostructured carbon materials,Phys.Chem.Chem.Phys.,2015, 17, 6691
[2] E. Fuente,† J. A. Mene ´ndez,† D. Sua ´rez,‡ and M. A. Montes-Mora ´n*,†,Basic Surface Oxides on Carbon Materials: A Global View,Langmuir 2003, 19, 3505-3511

in which,
pKa = -∆G/2.303RT,
∆G = ∆G gas-phase + ∆G solvation(B-H+) -∆G solvation(B) - ∆G solvation(H+)
download the paper youself
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