Projects per year
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.
Original language | English |
---|---|
Pages (from-to) | 1563-1568 |
Number of pages | 6 |
Journal | Journal of Physical Chemistry Letters |
Volume | 1 |
Issue number | 10 |
DOIs | |
Publication status | Published - 20 May 2010 |
Fingerprint
Dive into the research topics of 'On the aromatic character of 1,2-Dihydro-1,2-azaborine according to magnetic criteria'. Together they form a unique fingerprint.Projects
- 1 Finished
-
Development of the ISCF Center
Champagne, B., VIGNERON, J., Derycke, I., FRIPIAT, J., Lambin, P., Schievekamp, I., Vercauteren, D., Wautelet, F. & Wouters, J.
1/01/95 → 31/12/12
Project: Research
Equipment
-
High Performance Computing Technology Platform
Benoît Champagne (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform