Synthesis, X-ray Crystallography, spectroscopic Analysis, DFT Calculations, Hirshfeld surface Analysis, and evaluation of Electric, Dielectric, and cytotoxic properties of a new hybrid compound (C4H12N)4(H3P2O7)2H2P2O7·2H2O

Abstract

This document undertakes the study of novel organic–inorganic diphosphate of formula (C4H12N)4(H3P2O7)2H2P2O7·2H2O (1), after using acid-base assays, the method of low-speed evaporation at room temperature was applied to obtain the results. To provide thorough information regarding the material’s crystallographic structure, single crystal X-ray diffraction (SC-XRD) analysis was used. The theoretical technique known as density functional theory (DFT) underpins the experimental outputs. The electronic delocalization in 1, inter- and intra-molecular interactions, and conjugative interactions in and between fragments and moieties of 1 were identified through the analysis of its corresponding molecular electrostatic potential (MEP), frontier molecular orbitals, atoms in molecule charges (AIM) and natural bond orbital (NBO). In addition to Hirshfeld surface analysis, which has been used for measuring and displaying intermolecular interactions, infrared spectroscopy (IR), thermal analysis (TG-DTA), and dielectric properties were also studied. Cell viability tests were carried out to get a sense of how the current compound could be used in biology.