Re: CCL:imaginary frequencies in cycloaddition's TS


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.

Jon Erickson, PhD.; Computational Sciences, DCR&T
Lilly Research Laboratories, Indianapolis, IN 46285
(317)433-2323, (317)276-6545 (FAX), jae!at!

Alessandro Contini <alessandro.contini!at!>
Sent by: Computational Chemistry List <chemistry-request!at!>

11/17/2003 04:35 AM

        To:        chemistry!at!
        Subject:        CCL:imaginary frequencies in cycloaddition's TS

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 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!

-= This is automatically added to each message by the mailing script =-
To send e-mail to subscribers of CCL put the string CCL: on your Subject: line
and send your message to:  CHEMISTRY!at!

Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST!at!
HOME Page:   | Jobs Page:

If your mail is bouncing from CCL.NET domain send it to the maintainer:
Jan Labanowski,  jkl!at! (read about it on CCL Home Page)