Density functional investigation of the electronic properties of B80 fullerene exposed to regioselective chemisorption of nucleophiles NH3, PH3 and AsH3

► B1 atoms at frame sites are more shielded than at the exohadral or endohedra caps. ► Variations in CS parameters of the first neighborings completely depend on their positions. ► ∼0.4 e from NH3 ligand and ∼0.8 e from PH3 and AsH3 ligands transfer to cage. ► Electronic density decreases on ligands and increases on the first neighborings in NH3-B80. ► Electronic density increasing on B1 and its first neighborings in PH3- and AsH3-B80.