Formation of Oligo-Nuclear Carboxylate Nickel(II) Complexes with Nitrogen-Containing Ligands. Quantum-Chemical Simulation |
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Authors: | Panina N S Nikiforov A A Blinou D O Dubrov E N Ponyaev A I Eremin A V Belyaev A N |
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Institution: | 1.St. Petersburg State Institute of Technology (Technical University), St. Petersburg, 190013, Russia ;2.Institute of Macromolecular Compounds of the Russian Academy of Sciences, St. Petersburg, 199004, Russia ;3.St. Petersburg Polytechnic University, St. Petersburg, 195251, Russia ; |
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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 NiII5(O2CR)8L2n(μ-OH)2]0 from binuclear complex NiII2(O2CR)4Ln(μ-H2O)]0 was proposed, into the structure of which mononuclear NiII cations are embedding and promote proton transfer from bridging aqua ligands. |
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