Crystal structure, Hirshfeld surface analysis and contact enrichment ratios of 5,5-dimethyl-2-(2,4,6-tris(trifluoromethyl)phenyl)-1,3,2-dioxaborinane

Abstract

The title compound C14H12BF9O2 (1) was obtained as the sole product during a failed attempt to make a new organoboron compound. Characterization of the title compound by NMR (1H, 13C{1H}, 19F{1H}, and 11B) spectroscopy and single crystal X-ray diffractometry confirmed the formation of 1. Compound 1 crystallizes in the triclinic space group P-1, with a = 8.275(5) Å, b = 8.611(5) Å, c = 10.910(5) Å, α = 89.634(5)°, β = 89.637(5)°, γ = 87.403(5)°, V = 776.6(7) Å3, and Z = 2. The intermolecular interactions in 1 were analyzed using the Hirshfeld surface method including 2 D fingerprint plots and enrichment ratios (E), which shows that the most favorable intermolecular contacts are the Cπ···F–C and C–H···F–C interactions. The interaction energies between molecular pairs revealed the importance of these weak non-covalent interactions in stabilizing the molecular structure of 1. The title compound was also studied by DFT calculations and UV-Vis spectroscopy.