Harnessing aromaticity to design of phosphazene and ylidophosphorane superbases: A theoretical study

Abstract A series of phosphazenes and ylidophosphoranes are screened as robust organosuperbases by using density functional theory (DFT). Upon protonation, most of the designed superbases formed positive aromatic rings and their PA values were calculated in the range of 1054–1208 kJ mol−1. For comparison the basicity of the compounds, the aromaticity indices associated with the organosuperbases and their conjugate acids have been also calculated with the same method. Some structural isomers and tautomers of the designed bases have been also investigated by DFT calculations.