Crystal structure, magnetic and optical investigation, Hirshfeld surface analysis, and DFT calculation of new organic-inorganic hybrid (NH3(CH2)2CO2H)2[MnCl4(OH2)2]
Résumé
A novel hybrid material, blending organic and inorganic components (NH3(CH2)2CO2H)2 [MnCl4(OH2)2], has been successfully synthesized and meticulously examined. This intriguing compound crystalizes in monoclinic system, with C2/c space group. The unit cell dimensions are as follows: a = 21.497 (8) Å, b = 7.212 (2) Å, c = 11.149 Å, β = 109.09 (2)°, with a unit cell containing four entities (Z = 4). The asymmetric unit consisted of a combination of one half of ½[Cl4Mn(OH2)2]2- and an organic + NH3(CH2)2CO2H cation. The structural integrity is upheld through an intricate three-dimensional hydrogen network, serving as a stabilizing force for the crystal lattice.
Notably, the resolved structure unveils a stratified arrangement along the b-axis, creating distinct layers within the material, separating the organic and inorganic components. The intricate interplay of intermolecular forces, specifically involving H⋅⋅⋅Cl, O⋅⋅⋅O, and H⋅⋅⋅H interactions, has been thoroughly examined using Hirschfeld surface analysis. Furthermore, we employed Density Functional Theory (DFT) calculations to optimize the molecular structure.
To gain deeper insights into its properties, we conducted micro-Raman spectroscopy measurements to elucidate the vibration modes exhibited by the compound. Additionally, the material's characteristics were probed using a Vibrating Sample Magnetometer (VSM), the compound exhibits ferromagnetism. The UV–visible absorbance spectroscopy, providing comprehensive information about its optical properties (energy gap is about 4.0 eV).