Abstract
In this paper we examine the effect of the different site configurations on the S 1⇝T 1 intersystem crossin (ISC) of pentacene in p-terphenyl (ptp) and benzoic acid (bza) crystals by measuring site-selectively the fluorescence quantum yield of pentacene as function of temperature in the range 4.2–140 K. The local structures of the four sites (O 1, O 2, O 3, O 4) for pentacene in ptp are simulated using the Buckingham (exp-6) potential. The present study provides a rationalization for the temperature dependent ISC rates of pentacene at O 1 and O 2 in ptp and pentacene in bza as well as for the enhanced, temperature independent ISC rates of pentancene at O 3 and O 4 in ptp.
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