Pnicogen bond interaction between PF2Y (Y = -Cay°N, -Nay°C) with NH3, CH3OH, H2O, and HF molecules

Ab initio calculations have been carried out at MP2/aug-cc-pVDZ level to investigate the XaEuro broken vertical bar PF2Y pnicogen bond interactions (Y = -Cay degrees N, -Nay degrees C; X = NH3, CH3OH, H2O, and HF molecules). Characteristics of XaEuro broken vertical bar PF2CN complexes have been compared with XaEuro broken vertical bar PF2NC complexes for a specific X molecule. Results are dealing with stronger pnicogen bond interaction in the XaEuro broken vertical bar PF2CN systems. For all XaEuro broken vertical bar PF2Y complexes, strength of pnicogen bond interaction increased with basicity of X molecules. NBO and AIM methodologies were used to analyze the pnicogen bond interactions in XaEuro broken vertical bar PF2Y adducts. Also, energy decomposition analysis (EDA) was carried out on the intermolecular interactions in the XaEuro broken vertical bar PF2Y complexes.