A new organic–inorganic benzidinium phosphate, [C₁₂H₁₄N₂]₃(H₂PO₄)₄·HPO₄·H₃PO₄, was synthesized by slow evaporation at room temperature. Its structure was determined by single-crystal X-ray diffraction analysis which does not only reveal that this compound crystallizes in the triclinic system with Pī space group, but also displays a three-dimensional framework stabilized via intermolecular N-H…O and O-H…O hydrogen bonds. These interactions in the crystal network were determined using Hirshfeld Surface analysis. Furthermore, the obtained hybrid was characterized by IR, UV–visible and (¹³C and ³¹P) NMR MAS spectroscopies. Besides, to study the molecular structure and vibrational spectra of the investigated compound in the ground state, theoretical calculations were investigated using density functional theory (DFT). The calculated HOMO–LUMO gap was found to be 1.1924 eV. This small energy gap value implies more interactions and less stability of the compound. As for the optical absorption spectrum inspected by UV–visible, it discloses the appearance of several peaks attributed to the π-π* transitions of the aromatic rings of benzidinium cations and to n-π* and π-π* transitions of the phosphate anions.

一种新型有机-无机联苯胺磷酸盐，[C ₁₂ H ₁₄ N ₂ ] ₃ (H ₂ PO ₄ ) ₄ ·HPO ₄ ·H ₃ PO ₄, 是在室温下缓慢蒸发合成的。其结构是通过单晶 X 射线衍射分析确定的，这表明该化合物不仅在具有 Pī 空间群的三斜晶系​​中结晶，而且还显示出通过分子间 NH…O 和 OH…O 氢稳定的三维骨架债券。晶体网络中的这些相互作用是使用 Hirshfeld 表面分析确定的。此外，所获得的杂化物通过红外、紫外-可见光和（¹³ C 和³¹P) NMR MAS 光谱。此外，为了研究基态下所研究化合物的分子结构和振动光谱，使用密度泛函理论（DFT）研究了理论计算。计算出的 HOMO-LUMO 间隙为 1.1924 eV。这个小的能隙值意味着更多的相互作用和更少的化合物稳定性。至于通过紫外-可见光检测的光吸收光谱，它揭示了几个峰的出现，这些峰归因于联苯胺阳离子芳环的 π-π* 跃迁和磷酸根阴离子的 n-π* 和 π-π* 跃迁.