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Implicit and explicit host effects on excitons in pentacene derivatives

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Charlton, R. J., Fogarty, R. M., Bogatko, S., Zuehlsdorff, T. J., Hine, Nicholas, Heeney, M., Horsfield, A. P. and Haynes, P. D. (2018) Implicit and explicit host effects on excitons in pentacene derivatives. The Journal of Chemical Physics, 148 (10). 104108. doi:10.1063/1.5017285 ISSN 0021-9606.

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Official URL: http://dx.doi.org/10.1063/1.5017285

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Abstract

An ab initio study of the effects of implicit and explicit hosts on the excited state properties of pentacene and its nitrogen-based derivatives has been performed using ground state density functional theory (DFT), time-dependent DFT, and ΔSCF. We observe a significant solvatochromic redshift in the excitation energy of the lowest singlet state (S1) of pentacene from inclusion in a p-terphenyl host compared to vacuum; for an explicit host consisting of six nearest neighbour p-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 pentacene and four of its nitrogen-based analogs, 1,8-, 2,9-, 5,12-, and 6,13-diazapentacene with the latter found to be the most distinct due to local distortions in the ground state electronic structure. We observe that a CPCM is insufficient to fully understand the impact of the host due to the presence of a mild charge-transfer (CT) coupling between the chromophore and neighbouring p-terphenyls, a phenomenon which can only be captured using an explicit model. The strength of this CT interaction increases as the nitrogens are brought closer to the central acene ring of pentacene.

Item Type: Journal Article
Subjects: Q Science > QC Physics
Divisions: Faculty of Science, Engineering and Medicine > Science > Physics
Library of Congress Subject Headings (LCSH): Exciton theory, Pentacene, Density functionals
Journal or Publication Title: The Journal of Chemical Physics
Publisher: American Institute of Physics
ISSN: 0021-9606
Official Date: March 2018
Dates:
DateEvent
March 2018Published
1 February 2018Accepted
Volume: 148
Number: 10
Article Number: 104108
DOI: 10.1063/1.5017285
Status: Peer Reviewed
Publication Status: Published
Access rights to Published version: Restricted or Subscription Access
Date of first compliant deposit: 16 May 2018
Date of first compliant Open Access: 16 May 2018
RIOXX Funder/Project Grant:
Project/Grant IDRIOXX Funder NameFunder ID
TYC-101Thomas Young Centrehttp://dx.doi.org/10.13039/501100004402
EP/L015579/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
Presidents PhD ScholarshipImperial College Londonhttp://dx.doi.org/10.13039/501100000761
EP/J015059/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266
RPG-2014-125Leverhulme Trusthttp://dx.doi.org/10.13039/501100000275
EP/P02209X/1[EPSRC] Engineering and Physical Sciences Research Councilhttp://dx.doi.org/10.13039/501100000266

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