A comparative structural, spectroscopic, optical and photoluminescence studies by DFT of Fe(II) difluoro(oxalato)borate complex

Wafa Selmi (1) , Jawher Abdelhak (1) , Mathieu Marchivie (2) , Mohamed Faouzi Zid (1)

1 LR15SR01 - Laboratory of Materials Crystal Chemistry and Applied Thermodynamics
2 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux

In this paper, structural, spectroscopic and optical properties of a new synthesized of Iron complex Difluoro(oxalato)borate salt with 1,10-phenanthroline ligand have been discussed. The optimized molecular structure, vibrational frequencies and corresponding vibrational assignments of Fe(phen)3(BF4)(C2O4BF2)·H2O have been investigated experimentally and theoretically using Gaussian 09 software package. The optical band gap has been determined from UV–vis spectroscopy by the Tauc model, the obtained band gap values are equal to 2.25 and 2.05 eV for direct and indirect allowed transition respectively. The HOMO and LUMO analysis have been used to determine the energy band gap of the complex and to confirm that charge transfer occurs in the complex. Moreover, the electronegativity, hardness and softness have been calculated to get predictions about chemical behavior for the complex. The stability of the molecule arising from the hyper-conjugative interaction and the charge delocalization has been analyzed using NBO analysis.

Domaines: Matériaux

Wafa Selmi, Jawher Abdelhak, Mathieu Marchivie, Mohamed Faouzi Zid. A comparative structural, spectroscopic, optical and photoluminescence studies by DFT of Fe(II) difluoro(oxalato)borate complex. Journal of Photochemistry and Photobiology A: Chemistry, 2018, 352, pp.43-54. ⟨10.1016/j.jphotochem.2017.10.029⟩. ⟨hal-01719722⟩