Quantum-Chemical Study of Spin Transitions in Bimetallic Fe–M Complexes (M = Co, Ni, Cu, Zn) with the 1,10-Phenanthroline Linker
- Authors: Starikova A.A.1, Minkin V.I.1
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Affiliations:
- Institute of Physical and Organic Chemistry
- Issue: Vol 482, No 1 (2018)
- Pages: 181-184
- Section: Chemistry
- URL: https://journals.rcsi.science/0012-5008/article/view/154277
- DOI: https://doi.org/10.1134/S0012500818090021
- ID: 154277
Cite item
Abstract
The structure, energies, and magnetic properties of electromeric forms of binuclear Fe–M complexes (M = Co, Ni, Cu, Zn) with a 1,10-phenanthroline-based linker have been studied by the DFT UB3LYP*/6-311++G(d,p) method. Studying the spin-state switching mechanisms has demonstrated that all the compounds under consideration are capable of undergoing spin crossover at the iron ion. In solutions of complexes with cobalt and nickel bis-chelates, a competing process accompanied by the change in magnetic characteristics—configurational isomerism—is possible.
About the authors
A. A. Starikova
Institute of Physical and Organic Chemistry
Author for correspondence.
Email: alstar@ipoc.sfedu.ru
Russian Federation, Rostov-on-Don, 344090
V. I. Minkin
Institute of Physical and Organic Chemistry
Email: alstar@ipoc.sfedu.ru
Russian Federation, Rostov-on-Don, 344090