Density functional theory (DFT)(B3LYP/6-311++ G (d, p)) calculations of the interacting
strength 1, 2-dithiolene anionic ligands with the [M (OH2) 4] 2+ and [M (OH2) 2] 2+
complexes (M= Ni and Zn) were performed. Three series of ligands were studied:
compounds with an aromatic ring, with an ethylene moiety and with a heterocyclic ring. The
ligands have substituents electron donors and acceptors by induction and resonance. Two
substitution reactions were studied: the first is the substitution of two water molecules from …

… Donor-acceptor energy (EDonor-Accept) and s, p and d character of the metal-ligand
bonding orbital in M-*S backdonation selected … In the disubstitution case the S2 and S2’
parameters refer to the S atoms of the second bidentate ligand; the M parameter refers to
the metal ion (Ni or Zn). Cl2-bdt: 3,6-dichlorobenzene-1,2-dithiolate; Cl4-bdt: 3,4,5,6-tetracholorobenzene-1,2-dithiolate;
bdt: benzene-1,2-dithiolate; edt: 1,2ethylenedithiolate; mdt: 1,2-dimethyl-1,2-ethylenedithiolate;
mnt: maleonitrile-2,3-dithiolate; tdt: toluene-3,4-dithiolate; tfd: bis(trifluoromethyl)ethylenedithiolate; …