Projects per year
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 |
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Article number | e202305501 |
Journal | Angewandte Chemie. International edition |
Volume | 62 |
Issue number | 38 |
DOIs | |
Publication status | Published - 18 Sept 2023 |
Keywords
- DFT Calculations
- Diradicaloids
- EPR Spectroscopy
- Polycyclic Aromatic Hydrocarbons
- X-Ray Spectroscopy
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Dive into the research topics of 'Design Strategies for Diradical Boron/Nitrogen Doped Carbon-Based Materials'. Together they form a unique fingerprint.Projects
- 2 Finished
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Equipment renewal for the Consortium des Equipements de Calcul Intensif (CECI)
Bontempi, G. (PI), CHAMPAGNE, B. (CoPI), Geuzaine , C. (CoPI), RIGNANESE, G. M. (CoPI) & Lazzaroni, R. (CoPI)
1/01/22 → 31/12/23
Project: Research
Equipment
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High Performance Computing Technology Platform
Champagne, B. (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform