@article{b61bc95e49f34ebda711627b496f15f3,
title = "Isomerism tunes the diradical character of difluorenopyrroles at constant H{\"u}ckel-level antiaromaticity",
abstract = "A new diradical based on diindenocarbazole or difluorenopyrrole was synthesized and experimentally characterized by optical, electrochemical, and magnetic techniques, as well as quantum chemical calculations. The isomerism of these structures tunes the diradical character and the associated properties, representing a unique case of such important modulation. A full study of the electronic structure was carried out considering the perturbative interactions between different canonical forms as well as the anti-aromatic character of the molecular cores. Such a study reveals how we can tune diradical character simply by reorganizing the bonding patterns at constant chemical costs (composition).",
author = "{Alonso Giner}, Mercedes and Ryotaro Moriyasu and {Moles Quintero}, Sergio and Carlos G{\'o}mez-Garc{\'i}a and Kazumasa Suzuki and Chitosi Kitamura and Michihisa Murata and Juan Casado and Sin-ichiro Kato",
note = "Funding Information: We thank MINECO/FEDER of the Spanish Government (project reference PID2021-127127NB-I00 and PID-2021-125907NB-I00) and the Junta de Andaluc{\'i}a (project reference PROYEXCEL-0328). We acknowledge JSPS KAKENHI grant (21K05042) and Research Central Services (SCAI) of the University of M{\'a}laga for the access to the facilities. S.-i. K. gratefully acknowledges the Yashima Environment Technology Foundation and the Asahi Glass Foundation for financial support. This work was partially supported by the Cooperative Research Program “Network Joint Research Center for Materials and Devices” (Kyushu University) and the Grant-in-Aid for the promotion and enhancement of education and research from the University of Shiga Prefecture (2023). Mass spectrometric data were collected at Hiroshima University (N-BARD: Ms Tomoko Amimoto). M. A. thanks the Vrije Universiteit Brussel (VUB) for financial support through a Strategic Research Program awarded to the ALGC research group. Publisher Copyright: {\textcopyright} 2023 The Royal Society of Chemistry.",
year = "2023",
month = oct,
day = "23",
doi = "10.1039/D3SC03297C",
language = "English",
volume = "14",
pages = "13468--13474",
journal = "Chemical Science",
issn = "2041-6520",
publisher = "Royal Society of Chemistry",
number = "46",
}