University of Cambridge > > Theory - Chemistry Research Interest Group > Spin-Vibronic Dynamics in Organic Electronics: From Simulations to Molecular Design using Dynamo-phores.

Spin-Vibronic Dynamics in Organic Electronics: From Simulations to Molecular Design using Dynamo-phores.

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Organic molecules are ubiquitous and an integral part of daily life, forming the building blocks of every living species to emerging technologies such as organic electronics. However, in terms of harnessing their full potential, one of the biggest challenges is that they can also be made with infinite variety. Consequently, to further advance molecular design, establishing the link between the magnitude of chemical space (i.e. the number of possible molecular designs) and the functional properties of molecules is one of the most important and challenging aspects. This challenge is compounded in the case of materials seeking to exploit electronically excited states due to the breakdown of the Born-Oppenheimer approximation. Herein I will present some of our recent results on spin-vibronic dynamics in the context of enhancing the communication between singlet and triplet states in organic electronics. I will show that intersystem crossing in many functional organic molecules is dynamic, in the sense that it depends on specific molecular vibrations [1-7]. I will extend this to a series of transition metal complexes exhibiting similar properties [8] and finally introduce the concept of a dynamo-phore, which can potentially be used to aid the design of high performing functional molecules.

1. TJ Penfold, et al. Chem. Rev. 118:6975 (2018). 2. J Gibson, et al. ChemPhysChem, 17:2956 (2016). 3. Marc K Etherington et al. Nat. Comm. 7,13680 2016. 4. J Gibson et al. Phys. Chem. Chem. Phys., 19:8428 (2017). 5. F.B. Dias et al. Methods Appl Fluoresc, 5:012001 (2017). 6. M.K Etherington, et al. Nat. Comm., 8:14987 (2017). 7. T.J. Penfold, et al. Chem. Comm., 54:3926, (2018). 8. S. Thompson et al. J. Chem. Phys. 149:014304 (2018)

This talk is part of the Theory - Chemistry Research Interest Group series.

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