CCL:G: Calculation of pka



 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
 >
 > <div>Hi folks,</div>  <div>My question is really simple:
 are there some programs (free of charge) that permit to calculate pka of a
 determinated compound?</div>  <div>&nbsp;</div>
 <div>Any help is appreciated</div>
 <div>&nbsp;</div>
 <div>Kevin</div><p>__________________________________________________<br>Do
 You Yahoo!?<br>Tired of spam?  Yahoo! Mail has the best spam protection
 around <br>http://mail.yahoo.com
 > --0-147654940-1147098689=:16061-->
 >
 >
 >
 >
 >
 --
 -----------------------------------------------------------------------------
 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
 -----------------------------------------------------------------------------