Subject: summary: pKa - organic amines

From: "Adnan Hazar" <[email-masked]>
Date: Thu, 24 Dec 1998 15:04:38 +1100

Sometime ago I posted a question about the availability of pKa valuses for
organic amines.
Please see the original message and the responses below:
---------------

Dear all,

I've been looking for either experimental or theoretical/calculated pKa
values for mono and bidentate amines at different temperatures.  So far
I've been unable to gather any substantial information.  I'd be greatful
for any pointers

I'd also be interested in a free reliable s/w either for windows or
unix-linux platform for determining pKa values.

=====================

One source I've used for small-molecule pKas is the Smith and Martell
database, which is available from NIST (NIST Standard Reference
Database 46).  If you can get access to Bielstein Crossfire, that is
also excellent.  It allows one to draw a molecule or fragment and
search the chemical literature for articles about it. The listing of
articles it gives includes information on which molecular properties
are given in each article. I have found some very useful pKa data this
way.

Hope this helps,

Mike

------------------------------------------------------------------------------
Michael K. Gilson, Ph.D., M.D.                         Phone:   (301) 738-6217
Center for Advanced Research in Biotechnology          Fax:     (301) 738-6255
National Institute of Standards and Technology
9600 Gudelsky Drive	        http://www.carb.nist.gov/carb/gilson.html
Rockville, MD  20850-3479       e-mail: [email-masked]
------------------------------------------------------------------------------

=====================

My favorite book is:

1)Perrin, D. D.; Dempsey, B.; Serjeant, E. P. pKa Predictions
 for Organic Acids and Bases; Chapman and Hall: London, 1981.
It has more about Hammett constants, but certainly is a good
book.

This one discusses the experimental determination:

1)Albert, A.; Serjeant, E. P. The Determination of Ionization
Constants. A Laboratory Manual; Chapman and Hall: London, 1971.

There are also a couple of special publications of the Royal Society
of London with big tabulations of pKa's dating from probably 20 years
ago.

Yvonne Martin
Abbott Laboratories

=====================

Although I'm only a licenciate student i may be able to be of some
assistance: at the VUB, the university of brussels, there's a
professor(P.Geerlings) who studies organic compounds via quantum 
mechanical procedures; i know he is currently collaborating with the
agricultural engineering departement of my own university(catholic
university of leuven) to calculate the acid-base properties of zeolites
with dft, but a few months ago i read in a belgian chemical  
magazine(a very insignificant one that certainly does not leave belgium)
that one of his (quantum-chemistry) students had recently finished her
Ph.D dissertion, and guess what: it was about the acid-base properties of
organic amines! Perhaps they might be able to help you further.
The homepage of the vub is at:

 http://www.vub.ac.be

and my own university is at:

 http://www.kuleuven.ac.be

P.Geerlings' email-adress is:  [email-masked] (try
[email-masked])
but i do not know if check's his mail of course.

Hope this helps.

<[email-masked]>

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~*~*    Adnan Hazar
~*~*    School of Life Sciences
~*~*    VUT - Australia
~*~*   
~*~*    [email-masked] 
~*~*   [email-masked] 
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