Subject: ESP derived charges

From: "Michael D. Bartberger" <[email-masked]>
Date: Wed, 14 Jun 1995 20:42:33 -0400 (EDT)

Hello all:

Of the various methods used to obtain electrostatic potential - derived 
charges (CHelpG, Merz-Kollman-Singh, etc) is there a method that is 
"favored" over others for the routine calculation of such charges?  I am 
interested in looking at polarity / charge separation effects in some 
organic radical cyclization / ring opening reactions and would appreciate any
insight, advice, references, and success / horror stories  :)  pertaining to 
the calculation of such quantites (not at all limited to radicals!)  and 
rationale for the use of a given method over another. 

Comparison / correlation of such computed values with some experimental
observables (rate studies as a function of substitution, results of 
Hammett studies (!) ) would be icing on the cake.

I will post a summary of responses if there is interest.

Thanks very much!

Best regards,

Michael

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 Michael D. Bartberger         [email-masked]        TEL: (904) 392-3580
 Department of Chemistry       [email-masked]         FAX: (904) 846-0296
 University of Florida
 Gainesville, FL  32611
 USA
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