Systematic study of cooperative interplay between single-electron pnicogen bond and halogen bond in X₃C···PH₂Y···ClY (X=H, CH₃; Y=CN, NC) complexes in two different minima configuration

UMP2 calculations with aug-cc-pVTZ basis set used to analyse intermolecular interactions in X3C···PH2Y···ClY (X = H, CH3; Y CN, NC) complexes constructed via halogen bond and single-electron pnicogen two discovered minima the potential energy surface. The first presents short P?C distances and, all cases, high interaction energies compared second one that shows long a typical weak interaction. impacts of bonds on each complex are systematically investigated by means cooperative effects. In cases studied, favorable cooperativity is observed but these values much higher for minima, which ranges from ?19.73 ?36.82 kJ mol?1, than between ?0.75 ?4.69 mol1. order unveil mechanism cooperativity, effects analysed terms geometric, energetic, electrostatic analysis, electron charge density analysis performed using (QTAIM), many-body analysis.