Subject: CCL:proton transfer

From: "Bimo Ario Tejo" <[email-masked]>
Date: Wed, 31 Jul 2002 12:22:47 +0200

Dear CCLers,

I'm trying to minimise an ester with its transition state using
hf/sto-3g (g98). Total charge is -1 because of one O atom is
unprotonated (to mimic the transition state of serine hydrolase).
However, optimised structure shows proton transfer from neighbouring
N to O. The structure is not valid anymore to mimic the transition
state because O atom now is protonated and can't create an oxyanion
hole anymore. Any suggestion how to solve this problem?

Thank you,
Bimo
Stuttgart

-- 
Get your free email from www.linuxmail.org 

Powered by Outblaze