Crystal structure, phase transitions, and IR spectroscopic investigations of a new sulfate templated by diethylene triammonium

A novel organic sulfate (C4H16N3)SO4⋅HSO4 has been prepared and characterized by single-crystal X-ray diffraction, infrared spectroscopy, thermogravimetric analysis and differential scanning calorimetry (DSC). The structure consists of linked HSO4− and SO42− anions assembled into clusters. Organic triple-protonated diethylene triammonium cations are interconnected to these clusters via N–H−O hydrogen bonds to create the three dimensional arrangement. The Hirshfeld surface and associated fingerprint plots of the compound were presented to explore the nature of intermolecular interactions and their relative contributions to building the solid-state architecture. TG-DTA and DSC studies showed the presence of two phase transitions. Infrared spectrum is reported and discussed on the basis of group theoretical analysis and on Density Functional Theory calculations.