Szwacki, N. Gonzalez and Weber, V. and Tymczak, C. J. (2009) Aromatic Borozene. Nanoscale Research Letters, 4 (9). pp. 1085-1089. ISSN 1931-7573 (Print) 1556-276X (Online)
Official URL: http://www.springerlink.com/content/u15lrg1112t4u1...
Based on our comprehensive theoretical investigation and known experimental results for small boron clusters, we predict the existence of a novel aromatic inorganic molecule, B12H6. This molecule, which we refer to as borozene, has remarkably similar properties to the well-known benzene. Borozene is planar, possesses a large first excitation energy, D3h symmetry, and more importantly is aromatic. Furthermore, the calculated anisotropy of the magnetic susceptibility of borozene is three times larger in absolute value than for benzene. Finally, we show that borozene molecules may be fused together to give larger aromatic compounds with even larger anisotropic susceptibilities.
|Uncontrolled Keywords:||Aromatic - Boron - Boron hydrides - Ab initio - FreeON - NICS - Planar molecules|
|Subjects:||Material Science > Nanochemistry|
|Deposited By:||Lesley Tobin|
|Deposited On:||27 Aug 2009 14:02|
|Last Modified:||27 Aug 2009 14:02|
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