Subject: The bond order question

From: "Richard Bone" <[email-masked]>
Date: 1 Oct 1995 10:49:53 -0800

Subject:      The bond order question

>From how I understood the original posting on bond-orders,
(and from my experience of working in a pharmaceutical company),
I assumed that the questioner did not have *wavefunctions* for
his molecules.  Consequently, I couldn't see that methods of
Bader, Mayer, etc., had any relevance.

>From the original posting, I understood that the questioner had
his molecules stored with atom-types and (presumably) some
connectivity information and from those pieces of information
wished to ascribe (*integer* - by use of the term 'kekule')
bond orders (single, double, triple) to the bonds.

I do not know of a program which explicitly does this, but I
suspect that one has to write subroutines for the task. One would
need a table of 'common' valencies for the atoms somewhere in
there. This gives rise to certain problems for hypervalent
elements, e.g., S, P, and for those which can commonly exist
in more than  one oxidation state, e.g., N.

Richard Bone

__________________________________________________________
 
 Richard G. A. Bone, PhD.
 Computational Chemist
 Terrapin Technologies, Inc.      
 750-H Gateway Blvd.
 South San Francisco
 CA 94080-7020
 USA
 
 Tel. +1 (415) 244 9303
 FAX  +1 (415) 244 9388
 E-mail  [email-masked]