CCL: calculating titration state distributions for multiprotic acids with
coupled sites
- From: Andreas Klamt <klamt..cosmologic.de>
- Subject: CCL: calculating titration state distributions for
multiprotic acids with coupled sites
- Date: Fri, 23 Feb 2007 07:13:12 +0100
Sent to CCL by: Andreas Klamt [klamt : cosmologic.de]
Dear Seth,
depending on the expected accuracy, basically COSMOtherm can do that.
With our DFT/COSMO-RS based pKa method we can calculate the pKa of the
different species.
Andreas
Seth Olsen s.olsen1,,uq.edu.au schrieb:
Sent to CCL by: Seth Olsen [s.olsen1(~)uq.edu.au]
Hi CCLers,
I have been trying to find references or algorithms which can estimate
equilibrium distributions of different protonation states of a
multiprotic acid where the sites may be coupled. Can anyone point me
in the right direction?
Cheers,
Sethhttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences:
http://server.ccl.net/chemistry/announcements/conferences/>
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