One-Dimensional Hydrogen-Bonded N–H…O in the Hybrid Phosphate: Hirshfeld Surface Analysis and DFT Quantum Chemical Calculations
In the present work the 3D-supramolecular network is stabilized by N–H…O and O–H…O hydrogen bonds, by O…N interactions involving the organic cation and inorganic anion as checked by Hirshfeld surface analysis. The van der Waals contacts play a key role in the consolidation of the packing of 4-chloro-2-methylanilinium dihydrogenphosphate[4-CMDHP] structure. In order to support experimental results, density functional theory calculations have been performed using B3LYP functional with 3-21 G basis set.