Table 6: The global chemical reactivity descriptors for HL and its complexes.


ParameterHLNi(L)2Cu(L)Zn(L)Pd(HL)

HOMO (eV)−6.30−5.93−9.66−9.41−5.63
LUMO (eV)−2.60−2.68−6.31−6.19−4.68
ΔE (eV)3.703.253.353.220.95
X (eV)4.454.317.987.805.16
V (eV)−4.45−4.31−7.98−7.80−5.16
A (eV)2.602.686.316.194.68
I (eV)6.305.939.669.415.63
η (eV)1.851.631.681.610.47
S (eV)0.920.810.840.810.24
ω (eV)5.365.7019.0118.8728.02