Design of Robust Organosuperbases and Anion Receptors by Combination of Azine Heterocycle Skeleton and Phosphazene Motif

In the present study, the proton affinity (PA) and the gas phase basicity have been calculated for a series of azine heterocycles bearing phosphazene motif by using the B3LYP/6‐31+G(d,p) method. The results indicate that the designed compounds meet remarkable superbasicity. The calculated PAs are in the range of 931–1117 kJ mol −1 . The studied molecules have flexible structure and can be used as anion receptors through strong hydrogen bonding. The interaction of superbases 7–9 with F − , Cl − and NO 3 − anions has been also investigated using the Density Functional Theory. The anion receptors show a high affinity toward F − anion, therefore, they may be considered as selective F − receptors.