From owner-chemistry@ccl.net Tue May 9 06:59:02 2006 From: "Andreas Klamt klamt!^!cosmologic.de" To: CCL Subject: CCL:G: Calculation of pka Message-Id: <-31716-060509060527-27007-kGaR/Fv2pE/MQxpk5Tg5iw-x-server.ccl.net> X-Original-From: Andreas Klamt Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-15 Date: Tue, 09 May 2006 12:05:18 +0200 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt]_[cosmologic.de] Probably the most ab initio method (and the most broadly applicable one) to predict pKa and pKb is our DFT/COSMOtherm based prediction: / /"First Principles Calculations of Aqueous pKa Values for Organic and Inorganic Acids Using COSMO-RS Reveal an Inconsistency in the Slope of the pKa Scale", Andreas Klamt, Frank Eckert, Michael Diedenhofen and Michael E. Beck, /Journal of Physical Chemistry A/ *107*, 9380-9386 (2003). "Accurate prediction of basicity in aqueous solution with COSMO-RS", Frank Eckert and Andreas Klamt, /Journal of Computational Chemistry/ *27*, 11-19 (2006)." It is not "free of charge", but Gaussian isn't ether. Andreas kevin abbot kevanabbot]![yahoo.com schrieb: > Sent to CCL by: kevin abbot [kevanabbot=-=yahoo.com] > > --0-147654940-1147098689=:16061 > Content-Type: text/plain; charset=iso-8859-1 > Content-Transfer-Encoding: 8bit > > 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 > > Kevin > > __________________________________________________ > Do You Yahoo!? > Tired of spam? Yahoo! Mail has the best spam protection around > http://mail.yahoo.com > --0-147654940-1147098689=:16061 > Content-Type: text/html; charset=iso-8859-1 > Content-Transfer-Encoding: 8bit > >
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
 
Kevin

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