Imperial College London


Faculty of Natural SciencesDepartment of Chemistry

Professor of Organic Materials



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BibTex format

author = {Charlton, RJ and Fogarty, R and Bogatko, S and Zuehlsdorff, TJ and Hine, NDM and Heeney, MJ and Horsfield, AP and Haynes, PD},
doi = {10.1063/1.5017285},
journal = {Journal of Chemical Physics},
title = {Implicit and explicit host effects on excitons in pentacene derivatives},
url = {},
volume = {148},
year = {2018}

RIS format (EndNote, RefMan)

AB - Anab initiostudy of the effects of implicit and explicit hosts on the excited state properties ofpentacene and its nitrogen-based derivatives has been performed using ground state density func-tional theory (DFT), time-dependent DFT and SCF. We observe a significant solvatochromicredshift in the excitation energy of the lowest singlet state (S1) of pentacene from inclusion inap-terphenyl host compared to vacuum; for an explicit host consisting of six nearest neighbourp-terphenyls, we obtain a redshift of 65 meV while a conductor-like polarisable continuum model(CPCM) yields a 78 meV redshift. Comparison is made between the excitonic properties of pen-tacene and four of its nitrogen-based analogues, 1,8-, 2,9-, 5,12-, and 6,13-diazapentacene with thelatter found to be the most distinct due to local distortions in the ground state electronic struc-ture. We observe that a CPCM is insufficient to fully understand the impact of the host due tothe presence of a mild charge-transfer (CT) coupling between the chromophore and neighbouringp-terphenyls, a phenomenon which can only be captured using an explicit model. The strengthof this CT interaction increases as the nitrogens are brought closer to the central acene ring ofpentacene.
AU - Charlton,RJ
AU - Fogarty,R
AU - Bogatko,S
AU - Zuehlsdorff,TJ
AU - Hine,NDM
AU - Heeney,MJ
AU - Horsfield,AP
AU - Haynes,PD
DO - 10.1063/1.5017285
PY - 2018///
SN - 0021-9606
TI - Implicit and explicit host effects on excitons in pentacene derivatives
T2 - Journal of Chemical Physics
UR -
UR -
VL - 148
ER -