Re: CCL:imaginary frequencies in cycloaddition's TS




Allessandro,

We tried to address the degree of 'synchronicity' (I was a Sting/Police fan at the time :-) of some proton-transfer reactions ~10 years ago by comparing the degree of bond-lengthening of the TS vs. the reactants.  See: Erickson and Kahn, JACS, 1994, 116, 6271.

Cheers,
Jon
 -----------------------------------------------------------------------------------
Jon Erickson, PhD.; Computational Sciences, DCR&T
Lilly Research Laboratories, Indianapolis, IN 46285
(317)433-2323, (317)276-6545 (FAX), jae!at!lilly.com
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Alessandro Contini <alessandro.contini!at!unimi.it>
Sent by: Computational Chemistry List <chemistry-request!at!ccl.net>

11/17/2003 04:35 AM

       
        To:        chemistry!at!ccl.net
        cc:        
        Subject:        CCL:imaginary frequencies in cycloaddition's TS



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

Alessandro Contini, Ph.D.
Istituto di Chimica Organica "Alessandro Marchesini"
Universit` degli Studi di Milano, Facolt` di Farmacia
Via Venezian, 21 20133 Milano
Tel. +390250314480 Fax. +390250314476
e-mail alessandro.contini!at!unimi.it




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