a Point groups for higher n (>3) values
are taken to be C1 for structural optimization purpose.
b α and β refer to alpha and beta molecular orbitals
corresponding to unrestricted calculations. cPercentage contributions from Pt, C and N atoms in the frontier orbitals
of neutral forms of Pt(CN)n (n = 1–6)
have been rounded.
Table 3. Calculated values of HOMO–LUMO energy band gap
(ΔEgap) and free energy change for deprotonation
(∆Gdepro) for H–Pt(CN)n(n = 1–6).