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A Stable Neutral Diborene Containing a BB Double Bond

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journal contribution
posted on 17.10.2007, 00:00 by Yuzhong Wang, Brandon Quillian, Pingrong Wei, Chaitanya S. Wannere, Yaoming Xie, R. Bruce King, Henry F. Schaefer, Paul v. R. Schleyer, Gregory H. Robinson
The syntheses and molecular structures of four compounds are reported:  1 (RBBr3), 2 (R(H)2B−B(H)2R), 3 (R(H)BB(H)R), and 4 (RBH3) (R = :C{N(2,6-Pri2C6H3)CH}2). These compounds were characterized by single-crystal X-ray diffraction, 1H and 11B NMR, and elemental analyses. Compounds 2 and 3 were prepared by the KC8 reduction of 1 in Et2O. Compound 3 is the first structurally characterized neutral diborene (mean BB:  1.560(18) Å). The nature of the BB double bond in 3 was delineated by DFT computations.