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11B Solid-State NMR Interaction Tensors of Linear Two-Coordinate Boron: The Dimesitylborinium Cation

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journal contribution
posted on 21.12.2015, 00:00 by Amanda E. Alain, Yoshiaki Shoji, Takanori Fukushima, David L. Bryce
Borinium cations (R2B+) are of particular fundamental and applied interest in part due to their pronounced Lewis acidity which enables unique chemical transformations. Solid-state NMR spectroscopy of magic-angle spinning and stationary powdered samples of the dicoordinate boron cation in the recently reported dimesitylborinium tetrakis­(pentafluorophenyl)­borate compound (Shoji et al. Nature Chem. 2014, 6, 498) is applied to characterize the 11B electric field gradient (EFG) and chemical shift (CS) tensors. The experimental data are consistent with linear CB+C geometry. The 11B quadrupolar coupling constant, 5.44 ± 0.08 MHz, and the span of the CS tensor, 130 ± 1 ppm, are both particularly large relative to literature data for a variety of boron functional groups, and represent the first such data for the linear CB+C borinium moiety. The NMR data are similar to those for the neutral tricoordinate analogue, trimesitylborane, but contrast with those of the Cp*2B+ cation. Quantum chemical calculations are applied to provide additional insights into the relationship between the NMR observables and the molecular and electronic structure of the dimesitylborinium cation.