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.

中文翻译：

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N 2 O 2型Salen-基席夫碱及其二硼配合物的晶体结构，光谱和计算研究

本研究描述了席夫碱及其双核硼化合物的晶体结构，分别用X射线衍射法表征为1（H ₂ L）和2 [B ₂ F ₄（L）]。的1（H ₂ L）化合物结晶单斜晶系和P 2 ₁ / Ñ空间群参数为a = 10.5482（11）A，B = 10.9794（8）A，C = 14.3752（14）A，α=γ = 90°，β= 99.902（8）°，Z = 2；因为2 [B ₂ F ₄（L）]化合物在三斜晶系和P-1中结晶参数为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）的空间群°，Z = 3 1（H ₂ L）化合物存在于带O-H⋯ñ氢键苯酚-亚胺形式。化合物2 [B ₂ F ₄（L）]的晶体堆积通过C–H⋯F氢键稳定。DFT计算用于获得化合物的电子性能。

图形摘要

进行了理论计算，包括化学活性，DFT方法的HOMO-LUMO和MEP以及席夫碱配体及其二硼配合物的X射线衍射确定的晶体结构。