Structural, vibrational, and electronic characterization of di(glycinium) pyromellitate (2-)

A novel glycinium–pyromellitate salt was synthesized and grown as single crystals by an aqueous solution method. Single-crystal X-ray diffraction reveals a centrosymmetric triclinic structure stabilized by strong O–H···O hydrogen bonds, forming a robust three-dimensional supramolecular network. Molecular electrostatic potential analysis highlights reactive regions responsible for intermolecular interactions. FT-IR and FT-Raman spectra, supported by DFT (B3LYP/6-311++G(d,p)), confirm functional groups and vibrational modes. TD-DFT, FMO, DOS, ELF, LOL, RDG, and NCI analysis elucidate the electronic structure, chemical bonding, and noncovalent interactions governing the overall stability and crystal packing behavior of DGLYPR, relevant to supramolecular design and functional crystal engineering applications.