Exploring hybrid phosphate compound C2H6NO+@H2PO4−: crystallography, optics, and bioactivity

The hybrid organic–inorganic compound, designated as carboxyl methan aminium monophosphate or C₂H₆NO⁺. H₂PO₄⁻ [Gly-MP], was synthesized through a controlled process involving gradual room temperature evaporation. The structural elucidation was achieved via a thorough examination using single-crystal X-ray diffraction, revealing an asymmetric unit comprising a tetrahedral H₂PO₄⁻ ion and a deprotonated organic cation C₂H₆NO⁺, both residing in general positions. The establishment of crystal cohesion was facilitated by the formation of N–H…O hydrogen bonds between organic cations and inorganic anions, accompanied by H…H exchanges, contributing to the formation of a two-dimensional architecture. The intermolecular interactions and crystal packing of our compound were further investigated through Hirschfeld surface analysis. The electronic distribution of the (HOMO–LUMO) was theoretically rationalized using DFT, revealing a computed HOMO–LUMO gap of 6.48 eV. Experimental techniques including UV–Vis, FTIR, Raman spectroscopy, and computational methods yielded results in close agreement. The study underscores the limited biological activity of Gly-MP in the tested assays, emphasizing its restrained regulatory impact on observed responses. Furthermore, an assessment of the compound’s biological, antioxidant activity and insecticide test was conducted.