Akademik Veri Yönetim Sistemi
Journal of Chemical Crystallography, cilt.52, sa.1, 2022 (SCI-Expanded, Scopus)
The presented study describe the crystal structure of a Schiff base and its dinuclear boron compounds that formulated as 1 (H2L) and 2 [B2F4(L)], respectively, which were characterized by X-ray diffraction method. The 1 (H2L) compound crystallizes in the monoclinic system and P21/n space group with parameters a = 10.5482 (11) Å, b = 10.9794 (8) Å, c = 14.3752 (14) Å, α = γ = 90°, β = 99.902 (8)°, Z = 2; as the 2 [B2F4(L)] compound crystallizes in the triclinic system and P-1 space group with parameters a = 12.3501 (10) Å, b = 14.0573 (11) Å, c = 17.7624 (12) Å, α = 68.405 (5)°, β = 82.820 (6)°, γ = 69.649 (6)°, Z = 3. 1 (H2L) compound exists in the phenol-imine form with O–H⋯N hydrogen bonding. The crystal packing of the compound 2 [B2F4(L)] is stabilized by C–H⋯F hydrogen bonding. DFT calculations were used to obtain the electronic properties of the compounds. Graphic abstract: The theorical calculations containing chemical activity, HOMO–LUMO and MEP by DFT method and crystal structure determinations by X-ray diffraction of Schiff base ligand and its diboron complex were investigated. [Figure not available: see fulltext.]