Subject: ? re H-bonds

From: "Hr Dr. S. Shapiro" <[email-masked]>
Date: Wed, 17 Apr 1996 15:38:05 +0100 (MET)

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
[email-masked]