Abstract
Unique superhalogen properties of Pt(CN)n
complexes (n = 1–6) containing cyanide (CN) pseudohalogen
moieties bound with platinum (Pt) atom have been investigated under the
quantum chemical formalism. The study involves theoretical calculations
for both neutral and anionic forms of Pt(CN)n
using density functional theory (DFT) with the hybrid functional B3LYP.
In order to improve the accuracy of calculations, 6–311+G(d) basis set
was implemented for CN moieties, whereas, SDD basis set supplemented
with Stuttgart/Dresden relativistic effective core potential was used
for Pt atom. HOMO–LUMO energy band gaps, vibrational frequencies and
dissociation energies of Pt(CN)n complexes have
been calculated to investigate their relative stability as well as
reactivity. Additionally, superhalogen properties and salt forming
capability of Pt(CN)n complexes have also been
analyzed. Focus of analysis is on the delocalization of charges over
attached CN ligands in successive members of the
Pt(CN)n species. Reliable low–cost
investigations on superacidity properties of associated protonated
species have also been carried out keeping their industrial applications
in mind.