Synthesis, Crystal Structure, and DFT Study of Two New Dinuclear Copper(I) Complexes Bearing Ar-BIAN Ligands Functionalized with NO2 Groups

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Abstract

Two new bis(aryl-imino)-acenaphthene, Ar-BIAN (Ar = 2,4,6-trimethylphenyl = mes) ligands, bearing the NO2 group in the naphthalene moiety of the iminoacenaphthene at para- (5-NO2) and meta- (4-NO2) position, of formulations 1,2-bis(mes-imino)-5-nitroacenaphthene, 1, and 1,2-bis(mes-imino)-4-nitroacenaphthene, 2, were synthesized. Their respective dinuclear iodide bridged copper(I) complexes [Cu2(µ-I)2(mes-BIAN-5-NO2)2], 3 and [Cu2(µ-I)2(mes-BIAN-4-NO2)2], 4, were obtained in good yields by treatment with an equimolar amount of CuI. All compounds were characterized by elemental analysis, single-crystal X-ray diffraction, 1H-NMR,13C-NMR, FTIR, UV/Vis spectroscopy. DFT calculations helped to understand the different molecular structure observed in the crystals of 3 and 4 and the determining role of packing forces. TDDFT revealed that the absorption bands in the visible were essentially MLCT (Metal to Ligand Charge Transfer), with some n→π* character (intra ligand). The shift to the red compared to the spectrum of the Cu(I) complex analogue without the NO2 group, [Cu2(µ-I)2](mes-BIAN)2], 6, could be explained by the stabilization of the ligand unoccupied π* orbitals in the presence of NO2.

Original languageEnglish
Pages (from-to)2900-2911
Number of pages12
JournalEuropean Journal of Inorganic Chemistry
Volume2020
Issue number30
DOIs
Publication statusPublished - 16 Aug 2020

Keywords

  • Copper(I)
  • Crystal Structure
  • Density Function Calculations
  • Functionalized Ar-BIAN
  • Synthesis

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