Noncovalent interactions have been studied in great detail through last century due to their importance in chemical and biological systems.1 Recently, computations revealed a new kind of interactions involving groups2 of the periodic table, referred as pnicogen and chalcogen bonding, respectively, have attracted significant interest because of their wide applications in biology, supramolecular chemistry and crystal engineering. A systemic investigation of the substitution and cooperative effects on the P…N π-hole pnicogen bond were performed via theoretical calculations.3 In this paper, DFT calculation has determined that substitutions have dramatic effect on noncovalent interactions of studied phosphorus compounds.
