In this part of the study, our primary objective is to explore notable instances of ionic salts characterised by purely ionic bonding between atoms (i.e. between Na + and Cl -, CN --through both terminations-and PO 4 (CH 3 ) - 2 through O atoms). Furthermore, an additional cation, namely [N(CF 3 ) 4 ] + , has been introduced to encompass a structural motif comparable to the predominant PTC scaffold died (Figure ). By studying these systems, we aim to obtain an accurate definition of a strict ion-pair and therefore shed light on the nature of the interactions of the following systems studied by comparison. The interaction energies of the studied complexes are presented in Table . The obtained values fall within the expected range for pure ionic interactions, providing evidence for the electrostatic attraction between the cation and the negatively charged anion. Additionally, the calculated distances between the ions are in excellent agreement with the reports found in the literature, further validating the accuracy of the computational approach. . In the case of complexes including the [N(CF 3 ) 4 ] + cation, the interaction energies are comparatively lower and present cationanion distances around ca. 4 Å, primarily attributable to the steric hindrance arising from its larger molecular structure, thereby highlighting the establishment of a longer-range ion-pair interaction.