Structural, NMR, IR, Hirshfeld surface, electrochemical and in vitro biochemical investigations of a new organic cyclohexaphosphate, (C6H6ClFN)4 (Li)2(P6O18)(H2O)4

The new organic cyclohexaphosphate (C6H7ClFN)4 (Li)2(P6O18)(H2O)4, has been synthesized at room temperature by an acid/base reaction between H6P6O18 and 3-chloro-4-fluoroaniline as an organic template. The crystal structure of (C6H7ClFN)4 (Li)2(P6O18)(H2O)4 was solved by single crystal X-ray diffraction analysis. A double head-to-head layer of cations is formed by hydrophobic interactions. Hirshfeld surface analysis reveals the nature of intermolecular contacts of the title compound. The contacts enrichment ratio shows that both strong electrostatic interactions and hydrophobic contacts are overrepresented. This hybrid material was then characterized by 1H, 13C, 31P, 15N and 19F solid-state NMR and IR spectroscopies. Electrical conductivity was also studied using impedance spectroscopy and results showed that the conductivity at 105 °C was equal to 96.5 × 10−4 S.cm−1. Antioxidant properties of this compound were studied, in vitro, at various concentrations with different tests; 1,1-diphenyl-2-picrylhydrazyl (DPPH), ferric reducing power (FRAP), Trolox equivalent antioxidant capacity (TEAC) or ABTS+, using 6-hydroxy-2,5,7,8-tetramethylchroman-2-carboxylic acid (Trolox) as control.