Subject: Re:imaginary frequencies in cycloaddition's TS

From: "Olga Dmitrenko" <odmitr{at}UDel.Edu>
Date: Tue, 18 Nov 2003 13:32:56 -0500

Dear Alessandro,

What do you mean by syncronous or asyncronous exactly? Anyway, we started to
use imaginary freq vibration visualization pictures in our publications to
demonstrate the degree of hidrogen transfer involvement during OH or oxygen
transfer reactions. You may have a look at our recent paper:

Electronic Requirements for Oxygen Atom Transfer from Alkyl Hydroperoxides.
Model
Studies on Multisubstrate Flavin-Containing Monooxygenases
Bach, R. D.; Dmitrenko, O.;
 J. Phys. Chem. B. ; (Article); 2003; 107(46); 12851-12861.

See figures 4 and 5 there.

Best regards,
Olga

>Hi,
>This could be a naive question, but I'd like to ask if is it possible to
>state if a cycloaddition reaction proceeds by a syncronous or asyncronous
>mechanism by visual inspection of the TS' imaginary frequency.
>Any suggestion or litt. ref. will be appreciated.

>Thanks a lot

>Alessandro