DFT Study of The Interaction between the Ni2+ and Zn2+ Metal Cations and The 1,2-Dithiolene Ligands: Electronic, Geometric and Energetic Analysis

• DOI: 10.21577/0103-5053.20190011
• Publication Date: 2019-01-23T07:48:09Z
• Authors: Glauber Melengate; Daniel Quattrocio...; José Siqueira Júnior; Stanislav Stoyanov; Leonardo Costa; Glaucio Ferreira
• Keywords: interaction analysis; divalent metal cations; NBO; DFT; EDA; 01 natural sciences; 1,2-dithiolene ligands; 0104 chemical sciences

Density functional theory (DFT) (B3LYP/6-311++G(d,p)) calculations of the interacting strength 1,2-dithiolene anionic ligands with [M(OH 2 ) 4 ] 2+ and complexes (M = Ni Zn) were performed.Three series studied: compounds an aromatic ring, ethylene moiety a heterocyclic ring.The have substituents electron donors acceptors by induction resonance.Two substitution reactions first is two water molecules from 6 dithiolene ligand (L 2-) second L] another ligand.Geometric, electronic energetic properties substituted aquacations are correlated metal-ligand affinity.All processes for both metal cations spontaneous modulated effect each substituent ligand.Geometric parameters chelation angle interaction strength.The energy decomposition analysis (EDA) results show that electrostatic component main stabilizing term monosubstituted complexes, while disubstituted covalent component.The polarization one to describe character.Natural bond orbital (NBO) shows acid-base nature bond.