pKa prediction

User aac6a645c9

16-08-2005 15:38:56

To whom it may concern,

I am trying to use the calculation package to predict pKa values, and I have not figured out yet, how to calculate pka values for non-heteroatomic hydrogens (for example hydrogens on carbons). Any suggestions?


User 851ac690a0

16-08-2005 15:56:49

Hi Gabor,

When stabilization of anion after deprotonation is guaranteed with enhanced delocalization , then pKa is calculated. e.g. try CH3CH2NO2.