Subject: Locating Hydrogen-Bonds

From: "Richard Bone" <[email-masked]>
Date: 12 Aug 1994 08:55:57 -0800

Subject:      Locating Hydrogen-Bonds

Probably the only method which will locate H-bonds for you in a syste-
matic manner in *any* molecular environment is the bond-critical-point
analysis from Bader's "Theory of Atoms in Molecules".

Two papers were published on this subject, both in the journal,
'Molecular Physics', 1988.  Authors M. T. Carroll and R. F. W. Bader.

The examples shown were all of "intERmolecular" H-bonds (in weakly
bound systems) but there is no reason why the approach cannot be taken
for intra-molecular 'bonds'.  All you would need is an 'ab initio' ".wfn"
file (punched from Gaussian/Cadpac) and Bader's programs.

There may well already be examples of intramolecular H-bonds found
this way, in the literature, so it's probably worth a search.

Richard Bone

__________________________________________________________
 
 Richard G. A. Bone, PhD.
 Computational Chemist
 Terrapin Technologies, Inc.
 South San Francisco
 USA
 
 E-mail  [email-masked]