Correspondence between electronic origins and substitution sites in pentacene/p-terphenyl mixed crystals by molecular modelling

We apply molecular modelling to the low-temperature phase of p-terphenyl and pentacene-doped p-terphenyl. Properties of the host are in good agreement with X-ray data. The models of the mixed crystal reproduce all the recent fluorescence polarisation and ESR measurements on the four electronic origins. Model pentacene in two of the sites is twisted out of plane, leading to a unique attribution of the electronic origins to the crystal substitution sites.