Projets par an
Résumé
The behavior of benzene, 1,2-dihydro-1,2-azaborine, and borazine under a magnetic perturbation is theoretically evaluated to assess how the 1,2-dihydro-1,2-azaborine molecule displays an intermediate character between its hydrocarbon (benzene) and fully boro-nitrogen (borazine) parents. The use of tridimensional visualization tools confirms that single-value magnetic properties do not allow one to properly evaluate the whole magnetic behavior and the magnetic π-aromaticity of these compounds, since the σ-electron response is also modified due to the introduction of polar B-N bond(s) and has a significant influence on the various magnetic properties.
langue originale | Anglais |
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Pages (de - à) | 1563-1568 |
Nombre de pages | 6 |
journal | Journal of Physical Chemistry Letters |
Volume | 1 |
Numéro de publication | 10 |
Les DOIs | |
Etat de la publication | Publié - 20 mai 2010 |
Empreinte digitale
Examiner les sujets de recherche de « On the aromatic character of 1,2-Dihydro-1,2-azaborine according to magnetic criteria ». Ensemble, ils forment une empreinte digitale unique.Projets
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Développement du Centre ISCF
Champagne, B., VIGNERON, J., Derycke, I., FRIPIAT, J., Lambin, P., Schievekamp, I., Vercauteren, D., Wautelet, F. & Wouters, J.
1/01/95 → 31/12/12
Projet: Recherche
Équipement
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Plateforme Technologique Calcul Intensif
Benoît Champagne (!!Manager)
Plateforme technologique Calcul intensifEquipement/installations: Plateforme technolgique