Formation of Oligo-Nuclear Carboxylate Nickel(II) Complexes with Nitrogen-Containing Ligands. Quantum-Chemical Simulation

Abstract

Using the DFT method PBE0/6-31G(d, p) and taking into account the solvent, the formation of bi- and pentahedral Ni(II) complexes with carboxylate and N-containing ligands in the gas phase was studied, and ΔG° of their formation from simple compounds was estimated. The functional role of bridging groups and hydrogen bonds in the formation of polynuclear structures was revealed. A model of self-organization of penta-nuclear coordination compounds [Ni^II₅(O₂CR)₈L_2n(μ-OH)₂]⁰ from binuclear complex [Ni^II₂(O₂CR)₄L_n(μ-H₂O)]⁰ was proposed, into the structure of which mononuclear Ni^II cations are embedding and promote proton transfer from bridging aqua ligands.