Re: CCL:imaginary frequencies in cycloaddition's TS



Thank you Jon
 Alessandro
 On Wed, 19 Nov 2003 ERICKSON_JON_A{at}LILLY.COM wrote:
 > 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
 >
 -----------------------------------------------------------------------------------
 >
 >
 >
 >
 > 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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 >
 >
 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