TABLE 6.

Global reactivity parameters computed at the DFT/B3LYP-D3/LanL2DZ level of theory.

Reactivity parameters (eV)
EHOMO	−4.69
ELUMO	−2.80
${\mathbf{E}}_{\mathbf{g}}$	1.89
$\mathbf{\text{IP}}$	4.69
$\mathbf{\text{EA}}$	2.80
$\mathbf{{\rm M}}$	−3.74
$\mathbf{\chi }$	3.74
$\mathbf{\eta }$	0.94
$\mathbf{\omega }$	7.43

IP (-E_HOMO): ionization potential; EA (-E_LUMO): electron affinity; μ ( $\left.-\frac{\text{IP}+\text{EA}}{2}\right)$ : chemical potential; χ ( $-\mathrm{\mu }$ ) electronativity; η ( $\left.\frac{\text{IP}-\text{EA}}{2}\right)$ : global hardness; ω ( $\left.\frac{{\mathrm{\mu }}^2}{2\mathrm{\eta }}\right)$ : electrophilicity index.