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Tuning the diradical character of pentacene derivatives via non- benzenoid coupling motifs
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SYSNO ASEP 0572146 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Tuning the diradical character of pentacene derivatives via non- benzenoid coupling motifs Author(s) Wang, T. (ES)
Angulo-Portugal, P. (ES)
Berdonces-Layunta, A. (ES)
Jančařík, A. (FR)
Gourdon, A. (FR)
Holec, J. (FR)
Kumar, Manish (FZU-D)
Soler Polo, Diego Manuel (FZU-D)
Jelínek, Pavel (FZU-D) RID, ORCID
Casanova, D. (ES)
Corso, M. (ES)
de Oteyza, D.G. (ES)
Calupitan, J.P. (ES)Number of authors 13 Source Title Journal of the American Chemical Society. - : American Chemical Society - ISSN 0002-7863
Roč. 145, č. 18 (2023), s. 10333-10341Number of pages 9 s. Language eng - English Country US - United States Keywords pentacene derivatives ; non-benzenoid coupling Subject RIV BM - Solid Matter Physics ; Magnetism OECD category Condensed matter physics (including formerly solid state physics, supercond.) R&D Projects GX20-13692X GA ČR - Czech Science Foundation (CSF) Research Infrastructure e-INFRA CZ - 90140 - CESNET, zájmové sdružení právnických osob
CzechNanoLab II - 90251 - Vysoké učení technické v Brně / Středoevropský technologický institutMethod of publishing Open access Institutional support FZU-D - RVO:68378271 UT WOS 000981734100001 EID SCOPUS 85156107540 DOI https://doi.org/10.1021/jacs.3c02027 Annotation 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. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2024 Electronic address https://hdl.handle.net/11104/0345547
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