pKa prediction

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?





Gabor

Hi Gabor,





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








Jozsi