Synthesis, DFT Calculation, and Antimicrobial Studies of Novel Zn(II), Co(II), Cu(II), and Mn(II) Heteroleptic Complexes Containing Benzoylacetone and Dithiocarbamate

Table 1

Atomic percentage contributions to the spin density delocalization derived from the Mulliken atomic spin density values.

Complex	M			O (OH2)	N			C (–CS2–)
MnLL′	99.81	0.00080	0.03053	0.00929	0.00488	0.00388	0.00254	0.13575	0.00351
CoLL′	96.80	0.00013	0.52223	0.04193	0.00151	0.44764	2.09192	0.06274	0.00276
CuLL′	33.07	0.00149	23.72	0.98211	0.01081	39.84	0.00118	0.03101	0.11547

Percentage contributions by atom were calculated as the ratio of square of Mulliken spin density for an atom and the sum of square of Mulliken spin density for all atoms in the molecule. M = Mn, Co, or Cu; C (–CS₂–) is the carbon atom of the dithiocarbamate group. Highest contributions from the carbon atoms farther from the coordination sites were found on an aromatic/aliphatic carbon of the benzoylacetone ligand: ar = highest contribution from an aromatic carbon; alp = highest contribution from an aliphatic.