CORRESPONDENCE BETWEEN ELECTRONIC ORIGINS AND SUBSTITUTION SITES IN PENTACENE P-TERPHENYL MIXED-CRYSTALS BY MOLECULAR MODELING/

We apply molecular modelling to the low-temperature phase of p-terphen yl 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 f our electronic origins. Model pentacene in two of the sites is twisted out of plane, leading to a unique attribution of the electronic origi ns to the crystal substitution sites. (C) 1998 Elsevier Science B.V. A ll rights reserved.