Formation of Oligo-Nuclear Carboxylate Nickel(II) Complexes with Nitrogen-Containing Ligands. Quantum-Chemical Simulation
- Autores: Panina N.1, Nikiforov A.1,2, Blinou D.1, Dubrov E.1, Ponyaev A.1, Eremin A.3, Belyaev A.1
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Afiliações:
- St. Petersburg State Institute of Technology (Technical University)
- Institute of Macromolecular Compounds of the Russian Academy of Sciences
- St. Petersburg Polytechnic University
- Edição: Volume 89, Nº 11 (2019)
- Páginas: 2264-2272
- Seção: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/223167
- DOI: https://doi.org/10.1134/S1070363219110173
- ID: 223167
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Resumo
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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Sobre autores
N. Panina
St. Petersburg State Institute of Technology (Technical University)
Autor responsável pela correspondência
Email: nataliepanina2707@gmail.com
Rússia, St. Petersburg, 190013
A. Nikiforov
St. Petersburg State Institute of Technology (Technical University); Institute of Macromolecular Compounds of the Russian Academy of Sciences
Email: nataliepanina2707@gmail.com
Rússia, St. Petersburg, 190013; St. Petersburg, 199004
D. Blinou
St. Petersburg State Institute of Technology (Technical University)
Email: nataliepanina2707@gmail.com
Rússia, St. Petersburg, 190013
E. Dubrov
St. Petersburg State Institute of Technology (Technical University)
Email: nataliepanina2707@gmail.com
Rússia, St. Petersburg, 190013
A. Ponyaev
St. Petersburg State Institute of Technology (Technical University)
Email: nataliepanina2707@gmail.com
Rússia, St. Petersburg, 190013
A. Eremin
St. Petersburg Polytechnic University
Email: nataliepanina2707@gmail.com
Rússia, St. Petersburg, 195251
A. Belyaev
St. Petersburg State Institute of Technology (Technical University)
Email: nataliepanina2707@gmail.com
Rússia, St. Petersburg, 190013
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