Abstract
Systematic ab inito calculations are carried out in this work to investigate the geometrical and electronic structures of B16H6 neutral and its anion B16H6 −. The quasi-planar C2v B16H6(1A1) with 10 delocalized π-electrons proves to be the neutral boron hydride analogue of naphthalene (D2h C10H8). This π-aromatic neutral may be obtained from the experimentally known π-antiaromatic C2h B16 (Sergeeva et al., J. Am. Chem. Soc. 130:7244, 2008) upon hydrogenation at the six corner positions and is expected to be undistinguishable from a perfect planar D2h B16H6 in experiments. Detailed adaptive natural density partitioning (AdNDP) analyses clearly reveal the bonding pattern of B16H6 and the calculated nucleus independent chemical shifts (NICS) strongly support its global π-aromaticity. C2v B16H6 −(2B2) anion with one extra electron appears to have a similar quasi-planar structure with even a less severe out-of-plane distortion. Ultraviolet (UV) absorption spectrum of B16H6 and photoelectron spectroscopy (PES) spectrum of B16H6 − are simulated to facilitate their spectroscopic characterizations.
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