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

This document undertakes the study of novel organic-inorganic diphosphate of formula (C4H12N)(4)(H3P2O7)2H(2)P(2)O(7)center dot 2H(2)O (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.

Automated summary

This study investigates the crystallographic structure and properties of a novel organic-inorganic diphosphate compound through acid-base assays and low-speed evaporation. Single crystal X-ray diffraction (SC-XRD) analysis and density functional theory (DFT) were used to provide detailed information. The analysis techniques employed included molecular electrostatic potential (MEP), frontier molecular orbitals, and intermolecular interactions. In addition, infrared spectroscopy, thermal analysis, dielectric properties, and cell viability tests were conducted to explore the potential biological applications of the compound.