Thanks, Rich. That certainly sounds reasonable. If we were to actually
do this, what sort of criteria would we use?
My son made me a nifty Geometers' Sketchpad gizmo (oh, to have had this
when I was in school!) that illustrates the RasMol method of calculating
the nominal "energy" associated with a hydrogen bond. See
http://www.stolaf.edu/people/hansonr/jmol/test/QCalc.htm
Pretty much a hydrogen bond is defined as when the calculated value is <
-500.
Rich wrote:
Miguel (I think) has experimented with other more general means of
calculation of hydrogen bonds; I could get interested in this, too.
But for now the RasMol variety is all that is operational. Is this
something people might be interested in working with us on? What
would be more difficult would be OH---O=C type hydrogen bonds,
because the H is not easily positionable.
Bob,
You define a cone based on the O of the OH for the possible H
positions. Tabulate all the potential acceptor atoms withing you
target range and rank them based on distance and angle. Pick the
highest ranking acceptor an then calculate the intersection of the
cone and the line from the acceptor. This is, more or less, the way
SHELX and PLATON deal with calculating H-atom positions and
hydrogen-bonding networks.
Rich
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