University of Cambridge > Talks.cam > Electronic Structure Discussion Group > DFT exploration of photoinduced linkage isomers

  Browse A-Z

Log in

Googledetails Microsoftdetails

🔐 Log In

Information on

Subscribing to talksdetails Finding a talkdetails Adding a talkdetails Disseminating talksdetails Help and Documentationdetails

ℹ️ Information

DFT exploration of photoinduced linkage isomers

Download to your calendar using vCal

If you have a question about this talk, please contact Neil Drummond .

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.

This talk is included in these lists:

Note that ex-directory lists are not shown.

Other lists

Hybrid & Department of Chemistry (Pfizer lecture theatre) Gatsby Room, Wolfson College TBC in person & via zoom

Other talks

Title and abstract tba  Life, death, and the discovery of PDAR: the Pol II Degradation-dependent Apoptotic Response  Formal Dinner at Selwyn College Group Presentation 3 Group Presentation 4 The search for a new population of strong gravitational lenses with JWST
 

© 2006-2025 Talks.cam, University of Cambridge. Contact Us | Help and Documentation | Privacy and Publicity