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Chemical preparation, crystallographic, thermal studies, and spectroscopic investigations are given for a mixed phosphate-based compound (C 7 H 11 N 2 ) 2 H 2 P 2 O 7 .H 3 PO 4  ( I ) with 4-dimethylaminopyridine cation (DMAP). Structurally, the single-crystal X-ray diffraction analysis revealed a three-dimensional herringbone arrangement assembled via intermolecular N-H···O and O-H···O H-bonding network. Latter non-covalent interactions were extensively described by Hirshfeld surface computational technique. Thermal stability was analyzed through TG-DTA and DSC experiments. Besides, solid-state NMR and IR spectroscopies confirm the X-ray study. In addition, theoretical calculations were performed using density functional theory. The relatively low calculated gap energy (0.33 eV) may be a sign of low compound stability and high polarizability behavior.

molecular crystals and liquid crystals

Structural, physico-chemical analyses, Hirshfeld surface, and DFT calculations of a mixed phosphate-based compound templated by 4-dimethylaminopyridine (C 7 H 11 N 2 ) 2 H 2 P 2 O 7 .H 3 PO 4