RE: Predictionj of chemical reactivity

From: "Shobe, Dave" <dshobe #*at*# sud-chemieinc.com>
Subject: RE: Predictionj of chemical reactivity
Date: Wed, 05 Dec 2001 13:31:26 -0500
I remember a program called Cameo (WL Jorgensen et al) that predicted the
 products of a reaction mixture.  I think it used rho-and-sigma-type
 substituent effects for calculation of reaction rates and equilibria rather
 than any quantum calculations.  There is still a home page for Cameo at
 http://zarbi.chem.yale.edu/products/cameo/ if you're
 interested.
 I don't know what's been written since then (and probably I only know about
 Cameo because I used to know some of the people that worked on the project).
 --David Shobe
 Süd-Chemie Inc.
 phone (502) 634-7409
 fax     (502) 634-7724
 email  dshobe #*at*# sud-chemieinc.com
 Don't bother flaming me: I'm behind a firewall.
 -----Original Message-----
 From: laidig.wd #*at*# pg.com [mailto:laidig.wd #*at*# pg.com]
 Sent: Monday, December 03, 2001 3:39 PM
 To: chemistry #*at*# ccl.net
 Subject: CCL:Predictionj of chemical reactivity
 All,
 I have a colleague who needs software forpredicting the probability of a
 aqueous
 chemical reaction occurring between a variety of reactive chemicals at
 around
 pH7.  Specificly,
    1)nucleophilic substitiution of halogenated compounds
    2) Schiff base formaiton
    3) addition-elimination of acids, esters, amides
    4) nucleophilic adition of aldehydes and ketones
    5) Michael addition of alpha,beta unsaturated compounds
    6) addition by ring cleavage of epoxides
    7) electrophilic substitiution of diazonium salts
 I am not up on current synthetic prediction program and would appreciate am
 pointers to current software, recommendations, etc.  I will summarize
 responsews
 to the list
 Thanks,  Bill
 William D. Laidig
 CADMol Group
 Corporate Analytical CR-TD
 513-627-2857
 513-627-1233 (FAX)
 laidig.wd #*at*# pg.com
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