Subject: NBO Analysis

From: "Silva Lopez; Carlos" <[email-masked]>
Date: Tue, 4 Mar 2003 22:15:34 +0100 (CET)

Hello CCLers!
I have done a NBO analysis of a transition structure were a sigma bond is
being broken. The problem arises when check the orbital structure, there
is still a pi bond where the sigma bond is already broken. Could it mean
there is a certain aromaticity in that TS and pi electrons are still
creating a "current" despite of the big bond distances. Is there any other
point of view (with chemistry sense, not mathematical formulation of
anything non graspable)?
Thanks

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   Carlos Silva López
 Dpto. Química Orgánica
  Universidade de Vigo
Phone num: 0034 986812226
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