CCL:G: Calculation of pka
- From: Marcin Krol <mykrol(a)cyf-kr.edu.pl>
- Subject: CCL:G: Calculation of pka
- Date: Tue, 9 May 2006 11:47:41 +0200 (METDST)
Sent to CCL by: Marcin Krol [mykrol(_)cyf-kr.edu.pl]
It depends on how accurately you want to calculate pKa and how much time
you want to spend doing it. You can either use a
free pKa calculator such as Sparc - http://ibmlc2.chem.uga.edu/sparc/
very quick, but probably accuracy depends on your molecule belonging to
the test set. Check their reference, I can't open it.
Or you can go the tedious way and calculate it from
first principles (eg in gaussian, see eg. Liptak etal. JACS 2002
124:6421, Gao etal. JPCA 2005 109:10776), but you are also not guaranteed
to get good results (my own experience).
Hope this helps
> Sent to CCL by: kevin abbot [kevanabbot=-=yahoo.com]
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> Hi folks,
> My question is really simple: are there some programs (free of charge)
> that permit to calculate pka of a determinated compound?
> Any help is appreciated