Computer Design of Fe-M-Fe (M = Co, Ni, Cu, Zn) Complexes with Bis-Salicylaldiminate Linker Functionalized with 1,10-Phenanthroline
- Авторлар: Starikova A.1, Minkin V.1
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Мекемелер:
- Institute of Physical and Organic Chemistry at Southern Federal University
- Шығарылым: Том 89, № 3 (2019)
- Беттер: 451-458
- Бөлім: Article
- URL: https://journals.rcsi.science/1070-3632/article/view/222790
- DOI: https://doi.org/10.1134/S1070363219030149
- ID: 222790
Дәйексөз келтіру
Аннотация
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.
Авторлар туралы
A. Starikova
Institute of Physical and Organic Chemistry at Southern Federal University
Хат алмасуға жауапты Автор.
Email: alstar@ipoc.sfedu.ru
Ресей, 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
Ресей, pr. Stachki 194/2, Rostov-on-Don, 344090