CCL:G: Calculation of pka
- From: Andreas Klamt <klamt(a)cosmologic.de>
- Subject: CCL:G: Calculation of pka
- Date: Tue, 09 May 2006 12:05:18 +0200
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]
>
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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
>
> Kevin
>
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> <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> </div>
<div>Any help is appreciated</div>
<div> </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-->
>
>
>
>
>
--
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Dr. habil. Andreas Klamt
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e-mail: klamt##cosmologic.de
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