Subject: pKa calculations

From: Alexandre Hocquet <[email-masked]>
Date: Tue, 26 Nov 1996 14:10:27 -0800

Per Ola Norrby wrote :
>What you have here is a "gas phase pKa".  If you want the aqueous
>pKa, you have to perform the calculations in solvent. 

Or another thing to do is to compare your calculations to experimental 
gas phase pKa. In an article that will be published soon in the Journal 
of Chemical Research, i compare calculated pKas with both solution and 
gas phase pKas for carboxylic acids. The original reference for the gas 
phase pKa determination was in the Canadian Journal of Chemistry, in 1970
but i dont remember the exact references. Maybe someone in the CCL
has it at hand or knows more recent references.
 I would be interested too
Regards,
-- 
Alexandre HOCQUET

Laboratorio de Cristalografía
Facultad de Ciencias Físicas
Universidad de Chile
Blanco Encalada, 2008
Santiago
Chile
fax : 56 2 696 73 59
email : [email-masked]