The electronic structure of borabenzene: Combination of an aromatic π-sextet and a reactive σ-framework

✍ Scribed by Peter B. Karadakov; Michaela Ellis; Joseph Gerratt; David L. Cooper; Mario Raimondi

• Publisher: John Wiley and Sons
• Year: 1997
• Tongue: English
• Weight: 301 KB
• Volume: 63
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1997)63:2<441::aid-qua15>3.0.co;2-b

✦ Synopsis

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The electronic structure of borabenzene C H B, known also as borinane, borinine, 5 5

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Ž . borine is studied using modern valence bond theory in its spin-coupled SC form. Three different types of SC wave functions-with six active orbitals and with four and eight active orbitals-are used to describe the system of the molecule and the -bond framework around the boron atom. It is demonstrated that the SC picture of the space in borabenzene is very similar to that in benzene: The spins of six distorted nonorthogonal 2 p orbitals are combined in a spin-coupling pattern involving two dominating Kekuletype and three less important Dewar-type Rumer spin functions. This indicates that it is appropriate to consider the -electron sextet in borabenzene as aromatic and that the reason for the reactivity of this molecule should lie with its framework. The two SC *Dedicated to the memory of Jean-Louis Calais.