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- W4313245327 abstract "Intermolecular interactions modulate the electro-optical properties of molecular materials and the nature of low-lying exciton states. Molecular materials composed by oligoacenes are extensively investigated for their semiconducting and optoelectronic properties. Here, we analyze the exciton states derived from time-dependent density functional theory (TDDFT) calculations for two oligoacene model aggregates: naphthalene and anthracene dimers. To unravel the role of inter-molecular interactions, a set of diabatic states is selected, chosen to coincide with local (LE) and charge-transfer (CT) excitations within a restricted orbital space including two occupied and two unoccupied orbitals for each molecular monomer. We study energy profiles and disentangle inter-state couplings to disclose the (CT) character of singlet and triplet exciton states and assess the influence of inter-molecular orientation by displacing one molecule with respect to the other along the longitudinal translation coordinate. The analysis shows that (CT) contributions are relevant, although comparably less effective for triplet excitons, and induce a non-negligible mixed character to the low-lying exciton states for eclipsed monomers and for small translational displacements. Such (CT) contributions govern the La/Lb state inversion occurring for the low-lying singlet exciton states of naphthalene dimer and contribute to the switch from H- to J-aggregate type of the strongly allowed Bb transition of both oligoacene aggregates." @default.
- W4313245327 created "2023-01-06" @default.
- W4313245327 creator A5010512243 @default.
- W4313245327 creator A5014608015 @default.
- W4313245327 creator A5039404749 @default.
- W4313245327 creator A5045130376 @default.
- W4313245327 creator A5072322046 @default.
- W4313245327 date "2022-12-23" @default.
- W4313245327 modified "2023-10-14" @default.
- W4313245327 title "Intermolecular Interactions and Charge Resonance Contributions to Triplet and Singlet Exciton States of Oligoacene Aggregates" @default.
- W4313245327 cites W1838157013 @default.
- W4313245327 cites W1881885692 @default.
- W4313245327 cites W1963740321 @default.
- W4313245327 cites W1967745450 @default.
- W4313245327 cites W1973336827 @default.
- W4313245327 cites W1983765332 @default.
- W4313245327 cites W1996359025 @default.
- W4313245327 cites W1997935903 @default.
- W4313245327 cites W1999351161 @default.
- W4313245327 cites W2008949713 @default.
- W4313245327 cites W2023424614 @default.
- W4313245327 cites W2024689358 @default.
- W4313245327 cites W2025027234 @default.
- W4313245327 cites W2025289542 @default.
- W4313245327 cites W2052571044 @default.
- W4313245327 cites W2063704594 @default.
- W4313245327 cites W2067378215 @default.
- W4313245327 cites W2094403242 @default.
- W4313245327 cites W2095486439 @default.
- W4313245327 cites W2101036389 @default.
- W4313245327 cites W2105564187 @default.
- W4313245327 cites W2109380714 @default.
- W4313245327 cites W2112850441 @default.
- W4313245327 cites W2153816380 @default.
- W4313245327 cites W2158788902 @default.
- W4313245327 cites W2159355928 @default.
- W4313245327 cites W2161660804 @default.
- W4313245327 cites W2166705746 @default.
- W4313245327 cites W2221709906 @default.
- W4313245327 cites W2224860364 @default.
- W4313245327 cites W2302398349 @default.
- W4313245327 cites W2313601753 @default.
- W4313245327 cites W2324806557 @default.
- W4313245327 cites W2328106699 @default.
- W4313245327 cites W2336719252 @default.
- W4313245327 cites W2513756861 @default.
- W4313245327 cites W2517058404 @default.
- W4313245327 cites W2531647489 @default.
- W4313245327 cites W2548892034 @default.
- W4313245327 cites W2560839872 @default.
- W4313245327 cites W2566553916 @default.
- W4313245327 cites W2584403299 @default.
- W4313245327 cites W2611937283 @default.
- W4313245327 cites W2735630934 @default.
- W4313245327 cites W2747760101 @default.
- W4313245327 cites W2768755735 @default.
- W4313245327 cites W2771316982 @default.
- W4313245327 cites W2782686874 @default.
- W4313245327 cites W2790497093 @default.
- W4313245327 cites W2790677975 @default.
- W4313245327 cites W2793319049 @default.
- W4313245327 cites W2797333726 @default.
- W4313245327 cites W2799566423 @default.
- W4313245327 cites W2871154938 @default.
- W4313245327 cites W2883435584 @default.
- W4313245327 cites W2896391414 @default.
- W4313245327 cites W2912278992 @default.
- W4313245327 cites W2913232631 @default.
- W4313245327 cites W2920942330 @default.
- W4313245327 cites W2943318940 @default.
- W4313245327 cites W2944554441 @default.
- W4313245327 cites W2944830079 @default.
- W4313245327 cites W2971656559 @default.
- W4313245327 cites W2973200436 @default.
- W4313245327 cites W2977241939 @default.
- W4313245327 cites W2982035754 @default.
- W4313245327 cites W3002575696 @default.
- W4313245327 cites W3005448673 @default.
- W4313245327 cites W3014200006 @default.
- W4313245327 cites W3040584320 @default.
- W4313245327 cites W3048835491 @default.
- W4313245327 cites W3087511513 @default.
- W4313245327 cites W3101680463 @default.
- W4313245327 cites W3104042235 @default.
- W4313245327 cites W3107656689 @default.
- W4313245327 cites W3111222402 @default.
- W4313245327 cites W3115045706 @default.
- W4313245327 cites W3138681462 @default.
- W4313245327 cites W3152615257 @default.
- W4313245327 cites W3183325414 @default.
- W4313245327 cites W3200964027 @default.
- W4313245327 cites W3213592293 @default.
- W4313245327 cites W4206299692 @default.
- W4313245327 cites W4210680887 @default.
- W4313245327 cites W4280523219 @default.
- W4313245327 doi "https://doi.org/10.3390/molecules28010119" @default.
- W4313245327 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36615311" @default.
- W4313245327 hasPublicationYear "2022" @default.