Email this article Computer Design of Fe-M-Fe (M = Co, Ni, Cu, Zn) Complexes with Bis-Salicylaldiminate Linker Functionalized with 1,10-Phenanthroline
- Authors: Starikova A.A.1, Minkin V.I.1
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Affiliations:
- Institute of Physical and Organic Chemistry at Southern Federal University
- Issue: Vol 89, No 3 (2019)
- Pages: 451-458
- Section: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/222790
- DOI: https://doi.org/10.1134/S1070363219030149
- ID: 222790
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Abstract
Density functional theory method UB3LYP*/6-311++G(d,p) has been applied to the study of geometry, energy, and magnetic characteristics of the isomers of trinuclear complexes FeII-MII-FeII (M = Co, Ni, Cu, Zn) designed from two terminal iron-containing fragments connected via a linker based on bis-salicylaldiminate of transition metal functionalized with 1,10-phenanthroline. It has been shown that the investigated complexes are capable of two-step spin crossover on iron ions. In the systems with cobalt and nickel bis-chelates, the possibility of intramolecular rearrangements via the mechanism of configurational isomerism has been predicted.
About the authors
A. A. Starikova
Institute of Physical and Organic Chemistry at Southern Federal University
Author for correspondence.
Email: alstar@ipoc.sfedu.ru
Russian Federation, pr. Stachki 194/2, Rostov-on-Don, 344090
V. I. Minkin
Institute of Physical and Organic Chemistry at Southern Federal University
Email: alstar@ipoc.sfedu.ru
Russian Federation, pr. Stachki 194/2, Rostov-on-Don, 344090
