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The discovery of molecules with tailored optoelectronic properties such asspecific frequency and intensity of absorption or emission is a major challengein creating next-generation organic light-emitting diodes (OLEDs) andphotovoltaics. This raises the question: how can we predict a potentialchemical structure from these properties? Approaches that attempt to tacklethis inverse design problem include virtual screening, active machine learningand genetic algorithms. However, these approaches rely on a molecular databaseor many electronic structure calculations, and significant computationalsavings could be achieved if there was prior knowledge of (i) whether theoptoelectronic properties of a parent molecule could easily be improved and(ii) what morphing operations on a parent molecule could improve theseproperties. In this perspective we address both of these challenges from firstprinciples. We firstly adapt the Thomas-Reiche-Kuhn sum rule to organicchromophores and show how this indicates how easily the absorption and emissionof a molecule can be improved. We then show how by combining electronicstructure theory and intensity borrowing perturbation theory we can predictwhether or not the proposed morphing operations will achieve the desiredspectral alteration, and thereby derive widely-applicable design rules. We goon to provide proof-of-concept illustrations of this approach to optimizing thevisible absorption of acenes and the emission of radical OLEDs. We believe thisapproach can be integrated into genetic algorithms by biasing morphingoperations in favour of those which are likely to be successful, leading tofaster molecular discovery and greener chemistry.

Inverse molecular design from first principles: tailoring organic chromophore spectra for optoelectronic applications