Table 1 The HOMO-LUMO energies and global chemical reactivity parameters of NIC.
Compound | HOMO (eV) | LUMO (eV) | \(\:\varDelta\:\varvec{E}\) (eV) | \(\:{\varvec{E}}_{\varvec{g}}\) (eV) | \(\:\varvec{\eta\:}\) \(\:\left(\varvec{e}\varvec{V}\right)\) | \(\:\varvec{\delta\:}\) \(\:\left({\varvec{e}\varvec{V}}^{-1}\right)\) | \(\:\varvec{\mu\:}\) \(\:\left(\varvec{e}\varvec{V}\right)\) | \(\:\varvec{\chi\:}\) \(\:\left(\varvec{e}\varvec{V}\right)\) |
|---|---|---|---|---|---|---|---|---|
NIC | – 6.0721 | – 3.3714 | 2.7006 | 2.2998 | 1.3503 | 0.7405 | 4.7217 | – 4.721 |
NIC + Co2+ | – 11.098 | – 10.652 | 0.4451 | – | 0.2225 | 4.4925 | 10.875 | – 10.87 |
