Crystal structure, Hirshfeld surface analysis and contact enrichment ratios of 5,5-dimethyl-2-(2,4,6-tris(trifluoromethyl)phenyl)-1,3,2-dioxaborinane
نویسندگان
چکیده
The title compound C14H12BF9O2 (1) was obtained as the sole product during a failed attempt to make new organoboron compound. Characterization of by NMR (1H, 13C{1H}, 19F{1H}, and 11B) spectroscopy single crystal X-ray diffractometry confirmed formation 1. Compound 1 crystallizes in triclinic space group P-1, with = 8.275(5) Å, b 8.611(5) c 10.910(5) α 89.634(5)°, β 89.637(5)°, γ 87.403(5)°, V 776.6(7) Å3, Z 2. intermolecular interactions were analyzed using Hirshfeld surface method including 2 D fingerprint plots enrichment ratios (E), which shows that most favorable contacts are Cπ···F–C C–H···F–C interactions. interaction energies between molecular pairs revealed importance these weak non-covalent stabilizing structure also studied DFT calculations UV-Vis spectroscopy.
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ژورنال
عنوان ژورنال: Molecular Crystals and Liquid Crystals
سال: 2022
ISSN: ['1563-5287', '1543-5318', '1542-1406']
DOI: https://doi.org/10.1080/15421406.2022.2050981