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Tuning the diradical character of pentacene derivatives via non- benzenoid coupling motifs

  1. 1.
    0572146 - FZÚ 2024 RIV US eng J - Článek v odborném periodiku
    Wang, T. - Angulo-Portugal, P. - Berdonces-Layunta, A. - Jančařík, A. - Gourdon, A. - Holec, J. - Kumar, Manish - Soler Polo, Diego Manuel - Jelínek, Pavel - Casanova, D. - Corso, M. - de Oteyza, D.G. - Calupitan, J.P.
    Tuning the diradical character of pentacene derivatives via non- benzenoid coupling motifs.
    Journal of the American Chemical Society. Roč. 145, č. 18 (2023), s. 10333-10341. ISSN 0002-7863. E-ISSN 1520-5126
    Grant CEP: GA ČR(CZ) GX20-13692X
    Výzkumná infrastruktura: e-INFRA CZ - 90140; CzechNanoLab II - 90251
    Institucionální podpora: RVO:68378271
    Klíčová slova: pentacene derivatives * non-benzenoid coupling
    Obor OECD: Condensed matter physics (including formerly solid state physics, supercond.)
    Impakt faktor: 14.5, rok: 2023 ; AIS: 3.859, rok: 2023
    Způsob publikování: Open access
    DOI: https://doi.org/10.1021/jacs.3c02027

    The development of functional organic molecules requires structures of increasing size and complexity, which are typically obtained by the covalent coupling of smaller building blocks. Herein, with the aid of high-resolution scanning tunneling microscopy/spectroscopy and density functional theory, the coupling of a sterically demanded pentacene derivative on Au (111) into fused dimers connected by non-benzenoid rings was studied. The diradical character of the products was tuned according to the coupling section. In particular, the antiaromaticity of cyclobutadiene as the coupling motif and its position within the structure play a decisive role in shifting the natural orbital occupancies toward a stronger diradical electronic character. Understanding these structure−property relations is desirable not only for fundamental reasons but also for designing new complex and functional molecular structures.
    Trvalý link: https://hdl.handle.net/11104/0345547


     
     
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