B6C8 and its anion: a planar dodecagon reinforced by the central strong B−B single bond and aromaticity

Structure determination and bonding properties of gas-phase OPt2− anion and its neutral form

“…All peaks in the simulated spectra are broadened with unit-area Gaussian functions of 0.15 eV full width at half maximum shifted to align with the ones at the PBE0/def2-QZVPPD level. 48 Coincidently, the nucleus-independent chemical shift (NICS) 49,50 calculations (the isotropic NICS(0) and NICS(1) values at the OPt 2 triangular ring center and above the triangular ring center points 1 Å were computed to be À79.37 and À31.27 ppm, respectively) at the PBE0/def2-QZVPPD level also suggesting that neutral OPt 2 have aromaticity. The MO diagrams (Fig.…”