Charge-Transfer Complexes: Halogen-Doped Anthracene as a Case of Study.

Autor: Gilioli S; Department of Engineering 'Enzo Ferrari', DIEF, University of Modena and Reggio Emilia, via Vivarelli 10, 41125, Modena, Italy., Giovanardi R; Department of Engineering 'Enzo Ferrari', DIEF, University of Modena and Reggio Emilia, via Vivarelli 10, 41125, Modena, Italy., Ferrari C; Department of Engineering 'Enzo Ferrari', DIEF, University of Modena and Reggio Emilia, via Vivarelli 10, 41125, Modena, Italy., Montecchi M; Department of Engineering 'Enzo Ferrari', DIEF, University of Modena and Reggio Emilia, via Vivarelli 10, 41125, Modena, Italy., Gemelli A; Department of Chemical and Geological Science, DSCG, University of Modena and Reggio Emilia, via Campi 183, 41125, Modena, Italy., Severini A; Department of Chemical and Geological Science, DSCG, University of Modena and Reggio Emilia, via Campi 183, 41125, Modena, Italy., Roncaglia F; Department of Chemical and Geological Science, DSCG, University of Modena and Reggio Emilia, via Campi 183, 41125, Modena, Italy., Carella A; Department of Physics, FIM, University of Modena and Reggio Emilia, via Campi 213, 41125, Modena, ITALY., Rossella F; Department of Physics, FIM, University of Modena and Reggio Emilia, via Campi 213, 41125, Modena, ITALY., Vanossi D; Department of Chemical and Geological Science, DSCG, University of Modena and Reggio Emilia, via Campi 183, 41125, Modena, Italy., Marchetti A; Department of Chemical and Geological Science, DSCG, University of Modena and Reggio Emilia, via Campi 183, 41125, Modena, Italy., Carmieli R; Department of Chemical Research Support, Weizmann Institute of Science, 234 Herzl street, 761001, Rehovot, Israel., Pasquali L; Department of Engineering 'Enzo Ferrari', DIEF, University of Modena and Reggio Emilia, via Vivarelli 10, 41125, Modena, Italy.; CNR -, Istituto Officina dei Materiali (IOM), Strada Statale 14, km. 163.5 in AREA Science Park, Basovizza, 34149, Trieste, Italy.; Department of Physics, University of, Johannesburg, P.O. Box 524, Auckland Park, 2006, South Africa., Fontanesi C; Department of Engineering 'Enzo Ferrari', DIEF, University of Modena and Reggio Emilia, via Vivarelli 10, 41125, Modena, Italy.; National Interuniversity Consortium of Materials Science and Technology (INSTM), Via G. Giusti 9, 50121, Firenze, ITALY.
Jazyk: angličtina
Zdroj: Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2024 Jul 19; Vol. 30 (41), pp. e202400519. Date of Electronic Publication: 2024 Jun 18.
DOI: 10.1002/chem.202400519
Abstrakt: Charge transfer (CT) crystals exhibit unique electronic and magnetic properties with interesting applications. We present a rational and easy guide which allows to foresee the effective charge transfer co-crystal production and that is based on the comparison of the frontier molecular orbital (MO) energies of a donor and acceptor couple. For the sake of comparison, theoretical calculations have been carried out by using the cheap and fast PM6 semiempirical Hamiltonian and pure HF/cc-pVTZ level of the theory. The results are then compared with experimental results obtained both by chemical (bromine and iodine were used as the acceptor) and electrochemical doping (exploiting an original experimental set-up by this laboratory: the electrochemical transistor). Infra-red vibrational experimental results and theoretically calculated spectra are compared to assess both the effective donor-acceptor (D/A) charge-transfer and transport mechanism (giant IRAV polaron signature). XPS spectra have been collected (carbon (1 s) and iodine (3d 5/2 )) signals, yielding further evidence of the effective formation of the CT anthracene:iodine complex.
(© 2024 Wiley-VCH GmbH.)
Databáze: MEDLINE
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