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SUMMARY:DFT exploration of photoinduced linkage isomers - Anthony Phillips
  (SMF)
DTSTART:20081203T112000Z
DTEND:20081203T114000Z
UID:TALK13285@talks.cam.ac.uk
CONTACT:Neil Drummond
DESCRIPTION:Advances in crystallographic equipment and methodology have re
 cently made it possible to determine the crystal structures of some photoi
 nduced species. In particular\, several new metastable linkage isomers hav
 e been discovered using these techniques in a family of ruthenium complexe
 s. Such experiments\, however\, remain far from routine\, requiring the us
 e of large central facilities\, and as much information as possible about 
 the likely structural changes is needed to justify a proposed experiment a
 nd to interpret its results.\n\nI will present CASTEP calculations on an e
 xperimentally well-characterised Ru complex\, demonstrating that a very si
 mple (perhaps naive) approach can reproduce the experimental excited-state
  geometries well. The same methodology will then be applied to other compo
 unds on which experimental data is not yet available.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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