From owner-chemistry@ccl.net Fri Feb 23 01:49:00 2007 From: "Andreas Klamt klamt .. cosmologic.de" To: CCL Subject: CCL: calculating titration state distributions for multiprotic acids with coupled sites Message-Id: <-33687-070223011315-6804-eu1NsLLR5OVtozQ9HU8dmg-.-server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 23 Feb 2007 07:13:12 +0100 MIME-Version: 1.0 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/> > > > > -- ----------------------------------------------------------------------------- Dr. habil. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: +49-2171-73168-1 Fax: +49-2171-73168-9 e-mail: klamt..cosmologic.de web: www.cosmologic.de ----------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics -----------------------------------------------------------------------------