some more pKa bugs

User 870ab5b546

10-12-2006 18:22:27

When I submitted (CH3)2C+OH to the pKa plugin, it determined that the dynamic acidic pKa of the O was -9.94 and the dynamic basic pKa of the O was -6.06. The latter number is clearly incorrect.

I understand that I ought to get the canonical resonance structure before I submit to the pKa plugin. (That's how I discovered the charge-related bug in the resonance plugin.) However, when I submit (CH3)2C=OH+, the dynamic acidic pKa of the CH3 C atom is 19, the same as for (CH3)2C=O, and no dynamic acidic pKa is given for the O. Clearly, the acidity of the CH3 group should increase when the O atom is protonated, and the O atom should have a pKa. I also don't understand why acetone does not have a basic pKa for the O atom.

User 851ac690a0

11-12-2006 19:42:55


I fixed these pKa bugs yesterday.


User 870ab5b546

12-12-2006 20:28:47

Köszönöm! I'm looking forward to the next release.