CCL: calculating titration state distributions for multiprotic acids with coupled sites



 Sent to CCL by: Andreas Klamt [klamt : cosmologic.de]
 Dear Seth,
 
depending on the expected accuracy, basically COSMOtherm can do that. With our DFT/COSMO-RS based pKa method we can calculate the pKa of the different species.
 Andreas
 Seth Olsen s.olsen1,,uq.edu.au schrieb:
 
 Sent to CCL by: Seth Olsen [s.olsen1(~)uq.edu.au]
 Hi CCLers,
 
I have been trying to find references or algorithms which can estimate equilibrium distributions of different protonation states of a multiprotic acid where the sites may be coupled. Can anyone point me in the right direction?
 Cheers,
 
Sethhttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: http://server.ccl.net/chemistry/announcements/conferences/>;
 
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