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

Yoann Olivier; Juan Carlos Sancho-García

doi:10.1002/anie.202305501

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

Yoann Olivier
, Juan Carlos Sancho-García

Namur Institute of Structured Matter

Research output: Contribution to journal › Article › peer-review

Abstract

New heterocyclic diradicaloids based on boron and nitrogen-doped polycyclic systems with open-shell ground-states are obtained via concomitant structural and quinoidal extensions, thus allowing to merge the best of both design strategies. A combination of experimental characterization and theoretical calculations have helped disclose their electronic structure, as well as rationalize their associated magnetic and photophysical properties, spanning the chemical space of available molecular templates for cutting-edge applications in organic electronics and spintronics.

Original language	English
Article number	e202305501
Journal	Angewandte Chemie. International edition
Volume	62
Issue number	38
DOIs	https://doi.org/10.1002/anie.202305501
Publication status	Published - 18 Sept 2023

Funding

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. 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.

Keywords

DFT Calculations
Diradicaloids
EPR Spectroscopy
Polycyclic Aromatic Hydrocarbons
X-Ray Spectroscopy

Access to Document

10.1002/anie.202305501

Cite this

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title = "Design Strategies for Diradical Boron/Nitrogen Doped Carbon-Based Materials",

abstract = "New heterocyclic diradicaloids based on boron and nitrogen-doped polycyclic systems with open-shell ground-states are obtained via concomitant structural and quinoidal extensions, thus allowing to merge the best of both design strategies. A combination of experimental characterization and theoretical calculations have helped disclose their electronic structure, as well as rationalize their associated magnetic and photophysical properties, spanning the chemical space of available molecular templates for cutting-edge applications in organic electronics and spintronics.",

keywords = "DFT Calculations, Diradicaloids, EPR Spectroscopy, Polycyclic Aromatic Hydrocarbons, X-Ray Spectroscopy",

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year = "2023",

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N2 - New heterocyclic diradicaloids based on boron and nitrogen-doped polycyclic systems with open-shell ground-states are obtained via concomitant structural and quinoidal extensions, thus allowing to merge the best of both design strategies. A combination of experimental characterization and theoretical calculations have helped disclose their electronic structure, as well as rationalize their associated magnetic and photophysical properties, spanning the chemical space of available molecular templates for cutting-edge applications in organic electronics and spintronics.

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KW - DFT Calculations

KW - Diradicaloids

KW - EPR Spectroscopy

KW - Polycyclic Aromatic Hydrocarbons

KW - X-Ray Spectroscopy

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ER -

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

Abstract

Funding

Keywords

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IMAGINE: Influence of MAGgnetic field effects on spIN mixing in piconjugated organic materials for light-Emitting applications: An atomistic multiscale modeling approach

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

Abstract

Funding

Keywords

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Equipment renewal for the Consortium des Equipements de Calcul Intensif (CECI)

IMAGINE: Influence of MAGgnetic field effects on spIN mixing in piconjugated organic materials for light-Emitting applications: An atomistic multiscale modeling approach

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High Performance Computing Technology Platform

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