Influence of Internal Molecular Motions in the Photothermal Conversion Effect of Charge-Transfer Cocrystals

0579580 - ÚOCHB 2024 RIV US eng J - Journal Article
Navarro-Huerta, A. - Hall, D. A. - Blahut, Jan - Gómez-Vidales, V. - Teat, S. J. - Marmolejo-Tejada, J. M. - Dračínský, Martin - Mosquera, M. A. - Rodríguez-Molina, B.
Influence of Internal Molecular Motions in the Photothermal Conversion Effect of Charge-Transfer Cocrystals.
Chemistry of Materials. Roč. 35, č. 23 (2023), s. 10009-10017. ISSN 0897-4756. E-ISSN 1520-5002
Research Infrastructure: e-INFRA CZ II - 90254
Institutional support: RVO:61388963
Keywords : relaxation * rotation
OECD category: Physical chemistry
Impact factor: 8.6, year: 2022
Method of publishing: Limited access
https://doi.org/10.1021/acs.chemmater.3c01944

Herein, we report two new charge-transfer organic cocrystals, CP-TCNQ and CP-TFBQ. The two cocrystals exhibit broad absorption, good thermal stability, and low photoluminescence quantum yields, the necessary requirements to show the photothermal conversion (PTC) effect. Indeed, the two cocrystals exhibit distinct PTC efficiencies of 11.0 ± 1.4% (CP-TCNQ) and 17.0 ± 1.0% (CP-TFBQ). The 55% improvement in the observed efficiencies is attributed to the fast in-plane reorientations of the TFBQ fragment, as determined by detailed ssNMR spectroscopy and DFT calculations. This work provides for the first time experimental and computational evidence that the molecular motion of a cocrystal coformer increases its PTC efficiency, paving the way to the design of new crystalline materials with PTC as a regulated property.
Permanent Link: https://hdl.handle.net/11104/0348390