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. 2022 Jun 16;2(6):1383–1394. doi: 10.1021/jacsau.2c00085

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© 2022 The Authors. Published by American Chemical Society

Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).

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FMOs and FMOLs of the anthracene–TCNE systems with two different configurations: the double bond in TCNE is perpendicular to anthracene (V configuration) and parallel with anthracene (P configuration). (a) HOMO, (b) LUMO, (c) HOMOL, and (d) LUMOL of the P configuration; (e) HOMO, (f) LUMO, (g) HOMOL, and (h) LUMOL of the V configuration. FMOs perform better in the description of the CT character in the V configuration than in the P configuration. FMOLs further improve the description of the CT character in the P configuration by locating HOMOL on the donor molecule and LUMOL on the acceptor molecule. Iso = 0.02.