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oai:recercat.cat:10256/184282024-06-18T13:55:40Zcom_2072_452955com_2072_2054col_2072_453073

00925njm 22002777a 4500 dc Stasyuk, Anton J. author Stasyuk, Olga A. author Solà i Puig, Miquel author Voityuk, Alexander A. author info:eu-repo/date/embargoEnd/2021-08-21 2020-08-21 A triquinoline cationic moiety (TQ⋅H+) has recently been designed as a novel molecular unit for supramolecular chemistry. In addition to some useful features, TQ⋅H+ has strong electron‐acceptor properties, which renders the molecular cation a unique element in nanochemistry. TQ⋅H+ is found to form complexes with coronene (COR) and cycloparaphenylene (CPP). In this work, we report a computational study of photoinduced electron transfer in supramolecular complexes TQ⋅H+‐COR, TQ⋅H+⊂[12]CPP and (TQ⋅H+‐COR)⊂[12]CPP. The electron‐transfer rates are estimated by using the semi‐classical approach. The results are compared with the data previously obtained for a structurally similar inclusion complex Li+@C60⊂[10]CPP. In particular, we found a red solvatochromic shift for charge‐shift bands in the TQ⋅H+‐complexes unlike a blueshift showed by Li+@C60⊂[10]CPP. This distinction is explored in terms of electronic and structural features of the systems We are grateful for financial support from the Spanish MINECO (Network RED2018-102815-T, project CTQ2017‐85341‐P, and Juan de la Cierva formación contracts FJCI‐2016‐29448 to A.J.S. and FJCI‐2017‐32757 to O.A.S.), and the Catalan DIUE (2017SGR39, XRQTC, and ICREA Academia 2014 Award to M.S.). http://hdl.handle.net/10256/18428 Química supramolecular Supramolecular chemistry Transferència de càrrega Charge transfer Ful·lerens Fullerenes Triquinoline‐ versus Fullerene‐Based Cycloparaphenylene Ionic Complexes: Comparison of Photoinduced Charge‐Shift Reactions