Research Article
A DFT Study of Some Structural and Spectral Properties of 4-Methoxyacetophenone Thiosemicarbazone and Its Complexes with Some Transition Metal Chlorides: Potent Antimicrobial Agents
Table 5
Molecular orbital compositions in the ground states for A1 and the complexes B–E, calculated by the TD-DFT/CAM-B3LYP method in DMSO.
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
L stands for LUMO and H stands for HOMO. represents ligand A1 without molecular orbital contributions from atoms O2 and S25. M(II) represents the central metal ion which is Ni(II) for B, Pt(II) for C, Pd(II) for D, and Zn(II) for E. |