How to estimate pKa for protons on carbon?

User a60831ede1

26-05-2009 07:45:13

ChemAxon and everyone,

We are interested to know how (or if) we can use the protonation plugin to estimate the pKa of

protons on carbons, say protons alpha to a carbonyl, benzylic protons and so on.

An example of such an estimator is the SPARC-calculator ( http://ibmlc2.chem.uga.edu/sparc/ )

Is it possible in JChem/Marvin and if so, how do we approach this?

best regards

Asmund

User 851ac690a0

26-05-2009 09:06:50

Hi,

On the Chemaxon's demo site you can try the pKa calculator for carbons. I attached a trial calculation I have done.

Note: the "Max acidic pKa" option is set to 200.

Jozsi

User a60831ede1

26-05-2009 23:38:27

Thank you very much for the informative reply!

It must have slipped my mind to raise the max acidic pKa before trying... =)

best regards