Synthesis, crystal structure, molecular interactions analysis and DFT calculations of new organic–inorganic hybrid C8H9NO2, Cl·H2O

A new single crystal of p-aminomethylbenzoicdichloride hydrate C₈H₁₀NO₂·Cl·H₂O (Compound1) was obtained by slow evaporation. The structure was investigated by single-crystal X-ray diffraction which revealed that they crystallize in monoclinic, P2/c system space group and unit cell parameters: (a = 15.957(5) Å, b = 4.823(5) Å, c = 12.154(5) Å, β = 107.562(5)° and Z = 4). The asymmetric unit consisted of a combination of a chlorine ion⁻anion, one structural water molecule H₂O and an organic cation [⁺NH₃–CH₂–C₆H₄CO₂H]. The structural integrity is upheld through an intricate three-dimensional hydrogen network, serving as a stabilizing force for the crystal lattice. The cohesion between organic chain and chlorine Cl⁻ anion and H₂O molecule is assured by π-stacking and hydrogen bonds interactions N–H…Cl, N–H…OH₂ and C=O…H–O–C. The interaction has been thoroughly examined using Hirschfeld surface analysis. Furthermore, we employed density functional theory calculations to optimize the molecular structure. The micro-Raman spectroscopy measurements were taken to elucidate the vibration modes exhibited by the compound. Additionally, the material characteristic was probed using a deferential scanning calorimetry.