From toukie-!at!-zui.unizh.ch  Wed Apr 17 09:47:12 1996
Received: from rzusuntk.unizh.ch  for toukie # - at - # zui.unizh.ch
	by www.ccl.net (8.7.1/950822.1) id JAA16776; Wed, 17 Apr 1996 09:37:32 -0400 (EDT)
Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9)
	id AA16547; Wed, 17 Apr 96 15:37:19 +0200
X-Nupop-Charset: Swiss
Date: Wed, 17 Apr 1996 15:38:05 +0100 (MET)
From: "Hr Dr. S. Shapiro" <toukie |-at-| zui.unizh.ch>
Sender: toukie ^%at%^ zui.unizh.ch
Reply-To: toukie /at\zui.unizh.ch
Message-Id: <56285.toukie[ AT ]zui.unizh.ch>
To: chemistry -8 at 8- www.ccl.net
Subject: ? re H-bonds


Dear Colleagues;

     I have a series of compounds for which I wish to be able to estimate
strengths of intramolecular hydrogen bonds.  These compounds all have the
following basic structure:

             H    R
           /     /
         X     :O
         |     /
         C----C
         |
       ------

and I would like to be able to calculate the approximate intramolecular hy-
drogen bond energy between the H atom and the :O atom.  I know the distance
between H and O and between H and the lone electron pair (:); I also know the
values of the torsion angles corresponding to H-X-C-C, :-O-C-C, O-C-C-X,
R-O-C-C, X-H-:-O, and H-:-O-C.  Given this information, is there a formula
for estimating the strength of the intramolecular hydrogen bond H---: or
H---O?  Of course, any relevant references would also be most welcome.

     Thanks in advance to all responders.


Sincerely,

S. Shapiro
ZH
toukie:~at~:zui.unizh.ch