tapira1 - 9-3-2014 at 15:10
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.
TianjinLover - 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