Crystal Structure, Spectroscopic and Computational Studies of N2O2 Type Salen-Based Schiff Base and Its Di-boron Complex

Abstract

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.

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Acknowledgement

This study was supported by Ondokuz Mayıs University with Project Number PYO.FEN.1906.19.001.

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Correspondence to Pınar Şen.

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Şen, P., Kansız, S. Crystal Structure, Spectroscopic and Computational Studies of N2O2 Type Salen-Based Schiff Base and Its Di-boron Complex. J Chem Crystallogr (2021). https://doi.org/10.1007/s10870-021-00883-4

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Keywords

  • Dinuclear-boron complex
  • N,O-chelated ligand
  • Schiff base
  • X-ray
  • DFT
  • MEP