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Data for Implicit and explicit host effects on excitons in pentacene derivatives Nicholas Hine (7188104) Robert J. Charlton (8098832) R. M. Fogarty (24899590) S. Bogatko (24899593) T. J. Zuehlsdorff (2571829) M. Heeney (24899596) A. P. Horsfield (24792163) Peter D. Haynes (1304352) Exciton theory Pentacene Density functionals Migrated from ePrints 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.<br><br>Data record consists of a data archive file. The data in this file is organised as follows. The folder ONETEP contains input files to perform geometry optimisations, natural bond orbital (NBO) analysis, excited state energy calculations with TDDFT & \Delta SCF and decomposition of Kohn-Sham molecular orbitals in terms of the underlying NGWF basis. Also included are compilations of data used for plotting Figures in the main publication and the Supporting Information (SI). Further details can be found in the relevant subfolders. The folder Gaussian contains input and output files for excited state calculations with various exchange-correlation (XC) functionals and solvent environments performed with Gaussian 09. The main XC functionals used are the semi-local PBE and two optimally tuned (OT) range-separated hybrid functionals, OT-LCwPBE and OT-CB3LYP. The file all_rsep_params.txt contains the parameters used for tuning the range-separated functionals; see the SI for more details. 2018-02-06T00:00:00Z Dataset Dataset 10.82444/warw.33802654.v1 https://figshare.com/articles/dataset/Data_for_Implicit_and_explicit_host_effects_on_excitons_in_pentacene_derivatives/33802654 CC BY 4.0