The behavior of benzene, 1,2-dihydro-1,2-azaborine, and borazineunder a magnetic perturbation is theoretically evaluated to assess how the 1,2-dihydro-1,2-azaborine molecule displays an intermediate character between itshydrocarbon (benzene) and fully boro-nitrogen (borazine) parents. The use oftridimensional visualization tools confirm that “single-value” magnetic propertiesdo not allow one to properly evaluate the whole magnetic behavior and the“magnetic π-aromaticity” of these compounds, since the σ-electron response isalso modified due to the introduction of polar B-N bond(s) and has a significantinfluence on the various magnetic properties.
On the Aromatic Character of 1,2-Dihydro-1,2-azaborine2 According to Magnetic Criteria / Raphael, Carion; Vincent, Liegeois; Benoît, Champagne; Davide, Bonifazi; Stefano, Pelloni; Lazzeretti, Paolo. - In: THE JOURNAL OF PHYSICAL CHEMISTRY LETTERS. - ISSN 1948-7185. - STAMPA. - 1:10(2010), pp. 1563-1568. [10.1021/jz100401y]
On the Aromatic Character of 1,2-Dihydro-1,2-azaborine2 According to Magnetic Criteria
LAZZERETTI, Paolo
2010
Abstract
The behavior of benzene, 1,2-dihydro-1,2-azaborine, and borazineunder a magnetic perturbation is theoretically evaluated to assess how the 1,2-dihydro-1,2-azaborine molecule displays an intermediate character between itshydrocarbon (benzene) and fully boro-nitrogen (borazine) parents. The use oftridimensional visualization tools confirm that “single-value” magnetic propertiesdo not allow one to properly evaluate the whole magnetic behavior and the“magnetic π-aromaticity” of these compounds, since the σ-electron response isalso modified due to the introduction of polar B-N bond(s) and has a significantinfluence on the various magnetic properties.
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