Crystal structure, magnetic and optical investigation, Hirshfeld surface analysis, and DFT calculation of new organic-inorganic hybrid (NH3(CH2)2CO2H)2[MnCl4(OH2)2

Abstract

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).