Table 7: Simulated electrical properties of complexes studied exhibiting enhanced inhibition of HePG2.

ComplexEnergy (au)HOMO (ev)LUMO (ev)μ (Debye)α (A3)H° (au)G° (au)S° J/mol∗K (ev)η (ev)

Co(II)−2692.2−3.713−2.17611.84214.7−2691.4−2691.5218−2.940.77
Cu(II)−2797.1−5.167−4.1056.81206.5−2796.4−2796.5194−4.640.53