? 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