A DFT Study of Some Structural and Spectral Properties of 4-Methoxyacetophenone Thiosemicarbazone and Its Complexes with Some Transition Metal Chlorides: Potent Antimicrobial Agents

Figure 6

Molecular orbital diagrams for selected HOMOs and LUMOs of the molecules studied, calculated at CAM-B3LYP/6-31G(d,p)/(LANL2DZ for metal ions) level of theory in ethanol as solvent.