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).