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. [ABSTRACT FROM AUTHOR]