State-of-the-Art TDDFT for Light-Emitting Complexes

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The expertise of theory-development and experimental research groups will be combined, to assess, develop, and apply state-of-the-art time-dependent density functional theory (TDDFT) to the excited states of third row transition metal complexes of key technological importance. The accuracy of Coulomb-attenuated (CA) functionals - which offer the potential for enormous improvement but which have yet to be applied to such systems - will be assessed by explicit comparison with experimental results. The findings will be used, in parallel with small organic molecule data, to guide the development of an improved, general-purpose DFT functional, whose impact will be felt well beyond this specific project. Combined with excited state gradient technology, the research will yield a level of reliability and predictive power that has not previously been available in TDDFT. The optimised TDDFT methodology will be used to guide the development, and subsequent synthesis, of complexes with high luminescence efficiencies and two-photon absorption cross sections, for use in organic light emitting devices and as probe molecules in biological time-resolved emission spectroscopy. The work will provide a key step forward in our long-term goal of fusing experiment and theory.