Computer Design of Fe-M-Fe (M = Co, Ni, Cu, Zn) Complexes with Bis-Salicylaldiminate Linker Functionalized with 1,10-Phenanthroline
- 作者: Starikova A.1, Minkin V.1
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隶属关系:
- Institute of Physical and Organic Chemistry at Southern Federal University
- 期: 卷 89, 编号 3 (2019)
- 页面: 451-458
- 栏目: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/222790
- DOI: https://doi.org/10.1134/S1070363219030149
- ID: 222790
如何引用文章
详细
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.
作者简介
A. Starikova
Institute of Physical and Organic Chemistry at Southern Federal University
编辑信件的主要联系方式.
Email: alstar@ipoc.sfedu.ru
俄罗斯联邦, pr. Stachki 194/2, Rostov-on-Don, 344090
V. Minkin
Institute of Physical and Organic Chemistry at Southern Federal University
Email: alstar@ipoc.sfedu.ru
俄罗斯联邦, pr. Stachki 194/2, Rostov-on-Don, 344090