Design Strategies for Diradical Boron/Nitrogen Doped Carbon-Based Materials

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Title: Design Strategies for Diradical Boron/Nitrogen Doped Carbon-Based Materials
Authors: Olivier, Yoann | Sancho-Garcia, Juan-Carlos
Research Group/s: Química Cuántica
Center, Department or Service: Universidad de Alicante. Departamento de Química Física
Keywords: Diradicaloids | Polycyclic aromatic hydrocarbons | DFT calculations | X-ray spectroscopy | EPR spectroscopy
Issue Date: 14-Jul-2023
Publisher: Wiley-VCH GmbH
Citation: Angewandte Chemie International Edition. 2023, 62(38): e202305501.
Abstract: New heterocyclic diradicaloids (i.e., boron and nitrogen-doped polycyclic systems with open-shell ground-states) are obtained based on concomitant structural and quinoidal extensions, allowing thus to merge the best of both design strategies. The combination of experimental characterization and theoretical calculations have helped to disclose their electronic structure, as well as to rationalize their associated magnetic and photophysical properties, spanning the chemical space of available molecular templates for cutting-edge applications in organic electronics and spintronics.
Sponsor: Y.O. acknowledges funding by the Fonds de la Recherche Scientifique-FNRS under Grant n° F.4534.21 (MIS-IMAGINE). J.-C. S.-G. acknowledges funding from the "Ministerio de Ciencia e Innovación" through the PID2019-106114GB-I00 project.
ISSN: 1433-7851 (Print) | 1521-3773 (Online)
DOI: 10.1002/anie.202305501
Language: eng
Type: info:eu-repo/semantics/article
Rights: © 2023 Wiley-VCH GmbH
Peer Review: si
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Appears in Collections:INV - QC - Artículos de Revistas

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