The results of applying Scienctific Computing and Modelling's Amsterdam Density Functional program (ADF) to probe aggregation-induced emission of parent metallacyclopentadienes (siloles, germoles and stannoles) will be presented. Metallacyclopentadienes exhibit weak luminescence in dilute solution, but display greatly enhanced quantum yields when forced to aggregate (the AIE phenomenon). <i>In silico</i> investigations using ADF to design novel AIE-active targets that potentially exhibit restricted intramolecular rotational barriers will be explored.

Computational results of ADF modelling of AIE-active luminophores

253rd National Meeting (2017)

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