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Báo cáo hóa học: " Aromatic Borozene"

Tuyển tập báo cáo các nghiên cứu khoa học quốc tế ngành hóa học dành cho các bạn yêu hóa học tham khảo đề tài: Research Aromatic Borozene | Nanoscale Res Lett 2009 4 1085-1089 DOI 10.1007 S11671-009-9362-2 NANO EXPRESS Aromatic Borozene N. Gonzalez Szwacki V. Weber C. J. Tymczak Received 13 May 2009 Accepted 26 May 2009 Published online 11 June 2009 to the authors 2009 Abstract 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. Keywords Aromatic Boron Boron hydrides Ab initio FreeON NICS Planar molecules Introduction Why certain molecules are more stable than others is not always easy to understand. Nature s diversity does not always permit a simple answer for the structure of all compounds. However a very useful concept in structural stability is aromaticity 1 2 which was first developed to account for the properties of organic compounds involving N. G. Szwacki C. J. Tymczak El Department of Physics Texas Southern University Houston TX 77004 USA e-mail tymczakcj@tsu.edu V. Weber Department of Physical Chemistry University of Zurich 8057 Zurich Switzerland ring structures such as benzene C6H6 and more recently extended to inorganic systems 3 . However the question arises whether aromatic hydrocarbons are the only structures where an aromatic ring acts as a building block and plays a key role in their stability. In this study we predict the existence of a novel inorganic molecule B12H6 that has remarkably similar properties to benzene. This molecule which we call borozene for brevity is .