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.