Subject: CCL:proton transfer

From: "Bimo Ario Tejo" <[email-masked]>
Date: Wed, 31 Jul 2002 12:04:22 +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
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