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VERSION:2.0
PRODID:icalendar-ruby
CALSCALE:GREGORIAN
METHOD:PUBLISH
BEGIN:VEVENT
DTSTAMP:20261013T091854Z
UID:https://www.mpsd.mpg.de/events/5253/17178
DTSTART:20160414T081500Z
DTEND:20160414T091500Z
CLASS:PUBLIC
CREATED:20160408T105109Z
DESCRIPTION:Extended molecules can be solvated at various inequivalent site
 s and it is useful to learn from experiment on a kJ/mol accuracy scale whi
 ch solvent docking site is energetically more attractive. Theoretical rela
 tive energy predictions are rather easy to make and could thus be rigorous
 ly benchmarked by such experimental ratings of docking sites. However\, ex
 perimental comparison of solvent-solute pair binding energies is not trivi
 al\, because it requires low temperature for complex stabilization but sti
 ll sufficiently high mobility for equilibration. For the class of simple a
 romatic ethers solvated by methanol\, the docking competition is very subt
 le [1] and we were able to tune it by chemical substitution\, switching at
  will between classical OH-O and\nmore diffuse OH-π docking preferences [
 2]. This new docking balance experiment profits from linear infrared absor
 ption spectroscopy in supersonic jets [3] and allows for a fairly rigorous
  test of state-of-the-art quantum chemical predictions for relative hydrog
 en bond energies. The popular M06-2X density functional is shown to fail q
 uite badly.\nSpeaker: Martin A. Suhm
LAST-MODIFIED:20160518T094539Z
LOCATION:CFEL (Bldg. 99)\, Room: Seminar Room I-II\, EG.076-078
ORGANIZER;CN=Melanie Schnell:mailto:
SUMMARY:CFEL Molecular Physics Seminar: Low Temperature Molecular Docking B
 alances from an Infrared Spectroscopy Perspective
URL;VALUE=URI:https://www.mpsd.mpg.de/events/5253/17178
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