4. Conclusions
Superhalogen behavior of Pt(CN)n complexes was studied using DFT(B3LYP) and 6–311+G(d) basis set for CN moieties, along with the SDD basis set supplemented with Stuttgart/Dresden relativistic effective core potential for Pt atom. These complexes exhibit successively increasing EA values for increasing values ofn , reaching a peak value of 7.922 eV for Pt(CN)6.The EA of Pt(CN)6 complex is more than double the EA value of chlorine. Superhalogen property of Pt(CN)n complexes is based on delocalization of charges over attached CN pseudo ligands. The nature of bonding in dimer of Pt(CN)4 was found to be similar to that of halogen dimer. The binding energy of K–Pt(CN)4 is larger than that of KF suggesting that a new class of salt can be synthesized by reacting Pt(CN)4 with K. H–Pt(CN)n chemical species are expected to behave as a superacids for n = 2–6, with H–Pt(CN)5 and H–Pt(CN)6 predicted to be stronger acids as compared to the strongest superacid HSbF6. GPA (1/∆Gdepro) of H–Pt(CN)n superacids and VDE of corresponding Pt(CN)n¯ anions are found to exhibit a linear relationship with correlation coefficient r = 0.9834.