Sciencemadness Discussion Board
Not logged in [Login - Register]
Go To Bottom

Printable Version  
Author: Subject: Calculation of PKa
Hazard to Others

Posts: 167
Registered: 9-10-2006
Location: Here!!!
Member Is Offline

Mood: :)

[*] 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.
View user's profile View All Posts By User

Posts: 2
Registered: 4-11-2015
Member Is Offline

Mood: No Mood

[*] 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
View user's profile View All Posts By User

  Go To Top