On the aromatic character of 1,2-Dihydro-1,2-azaborine according to magnetic criteria

R. Carion; Vincent Liégeois; Benoît Champagne; D. Bonifazi; S. Pelloni; P. Lazzeretti

doi:10.1021/jz100401y

On the aromatic character of 1,2-Dihydro-1,2-azaborine according to magnetic criteria

R. Carion, Vincent Liégeois, Benoît Champagne, D. Bonifazi, S. Pelloni, P. Lazzeretti

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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
Pages (de - à)	1563-1568
Nombre de pages	6
journal	The Journal of Physical Chemistry Letters
Volume	1
Numéro de publication	10
Les DOIs	https://doi.org/10.1021/jz100401y
Etat de la publication	Publié - 20 mai 2010

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10.1021/jz100401y

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Carion J. Phys. Chem. Lett. 2010 1 1563-1568
Version finale publiée, 599 KB

Développement du Centre ISCF
Champagne, B. (Responsable du Projet), VIGNERON, J.-P. (Responsable du Projet), Derycke, I. (Rôle de support), Fripiat, J. (Chercheur), Lambin, P. (Chercheur), Schievekamp, I. (Rôle de support), Vercauteren, D. (Chercheur), Wautelet, F. (Rôle de support) & Wouters, J. (Co-investigateur)
1/01/95 → 31/12/12
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Champagne, B. (!!Manager)
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title = "On the aromatic character of 1,2-Dihydro-1,2-azaborine according to magnetic criteria",

abstract = "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.",

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AU - Carion, R.

AU - Liégeois, Vincent

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AU - Bonifazi, D.

AU - Pelloni, S.

AU - Lazzeretti, P.

PY - 2010/5/20

Y1 - 2010/5/20

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AB - 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.

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On the aromatic character of 1,2-Dihydro-1,2-azaborine according to magnetic criteria

Résumé

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