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SUMMARY:DFT mapping of the reaction cavity in photolinkage isomerism compl
 exes - Anthony Phillips (TCM/SMF)
DTSTART:20100519T104000Z
DTEND:20100519T110000Z
UID:TALK21819@talks.cam.ac.uk
CONTACT:Neil Drummond
DESCRIPTION:Photolinkage isomerism is a phenomenon whereby certain transit
 ion metal complexes absorb light and relax into a new geometry\, with the 
 metal bound to a different atom (or atoms) in the surrounding ligands. Gas
 -phase DFT has been used by several researchers to study the possible exci
 ted-state geometries of these systems. Geometries which are equivalent in 
 isolated complexes\, however\, may find this degeneracy lifted when embedd
 ed in a crystal lattice. I demonstrate that solid-state DFT calculations u
 sing CASTEP afford excellent predictions as to which of these geometries w
 ill be observed in practice.
LOCATION:TCM Seminar Room\, Cavendish Laboratory
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