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DFT mapping of the reaction cavity in photolinkage isomerism complexes

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Photolinkage isomerism is a phenomenon whereby certain transition 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 excited-state geometries of these systems. Geometries which are equivalent in isolated complexes, however, may find this degeneracy lifted when embedded in a crystal lattice. I demonstrate that solid-state DFT calculations using CASTEP afford excellent predictions as to which of these geometries will be observed in practice.

This talk is part of the Electronic Structure Discussion Group series.

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