Three-dimensional aromaticity of polyhedral boranes

Journal Article · Wed May 24 04:00:00 EDT 1978 · J. Am. Chem. Soc.; (United States)

DOI:https://doi.org/10.1021/ja00479a015· OSTI ID:6896885

Aihara, J

Resonance energies of typical polyhedral boranes with a general formula of B/sub n/H/sub n//sup 2 -/ have been calculated by means of a graph-theoretical theory of aromaticity previously reported by Aihara. Huckel-type molecular orbitals employed are those of Kettle and Tomlinson with three-center BBB localized orbitals as basis functions. Most polyhedral boranes investigated are predicted to be aromatic with positive resonance energies, in general agreement with their chemistry. The present resonance energy is fairly proportional to the logarithm of the number of valence structures allowed for the polyhedral borane.

• Research Organization: Hokkaido Univ., Sapporo
• OSTI ID: 6896885
• Journal Information: J. Am. Chem. Soc.; (United States), Journal Name: J. Am. Chem. Soc.; (United States) Vol. 100:11; ISSN JACSA
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
400201* -- Chemical & Physicochemical Properties
ATOMIC MODELS
BORANES
BORON COMPOUNDS
ENERGY LEVELS
MATHEMATICAL MODELS
MOLECULES
STABILITY