Formation of Oligo-Nuclear Carboxylate Nickel(II) Complexes with Nitrogen-Containing Ligands. Quantum-Chemical Simulation
- 作者: 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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隶属关系:
- St. Petersburg State Institute of Technology (Technical University)
- Institute of Macromolecular Compounds of the Russian Academy of Sciences
- St. Petersburg Polytechnic University
- 期: 卷 89, 编号 11 (2019)
- 页面: 2264-2272
- 栏目: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/223167
- DOI: https://doi.org/10.1134/S1070363219110173
- ID: 223167
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详细
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.
作者简介
N. Panina
St. Petersburg State Institute of Technology (Technical University)
编辑信件的主要联系方式.
Email: nataliepanina2707@gmail.com
俄罗斯联邦, 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
俄罗斯联邦, St. Petersburg, 190013; St. Petersburg, 199004
D. Blinou
St. Petersburg State Institute of Technology (Technical University)
Email: nataliepanina2707@gmail.com
俄罗斯联邦, St. Petersburg, 190013
E. Dubrov
St. Petersburg State Institute of Technology (Technical University)
Email: nataliepanina2707@gmail.com
俄罗斯联邦, St. Petersburg, 190013
A. Ponyaev
St. Petersburg State Institute of Technology (Technical University)
Email: nataliepanina2707@gmail.com
俄罗斯联邦, St. Petersburg, 190013
A. Eremin
St. Petersburg Polytechnic University
Email: nataliepanina2707@gmail.com
俄罗斯联邦, St. Petersburg, 195251
A. Belyaev
St. Petersburg State Institute of Technology (Technical University)
Email: nataliepanina2707@gmail.com
俄罗斯联邦, St. Petersburg, 190013
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