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DFT exploration of photoinduced linkage isomers

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Advances in crystallographic equipment and methodology have recently made it possible to determine the crystal structures of some photoinduced species. In particular, several new metastable linkage isomers have been discovered using these techniques in a family of ruthenium complexes. Such experiments, however, remain far from routine, requiring the use of large central facilities, and as much information as possible about the likely structural changes is needed to justify a proposed experiment and to interpret its results.

I will present CASTEP calculations on an experimentally well-characterised Ru complex, demonstrating that a very simple (perhaps naive) approach can reproduce the experimental excited-state geometries well. The same methodology will then be applied to other compounds on which experimental data is not yet available.

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

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