Computational modeling of spin crossover phenomenon in adducts of iron bis-chelates with o-diiminobenzoquinones
- Autores: Starikova A.1, Starikov A.1,2, Minkin V.1,2
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Afiliações:
- Institute of Physical and Organic Chemistry, Southern Federal University
- Southern Scientific Center, Russian Academy of Sciences
- Edição: Volume 65, Nº 6 (2016)
- Páginas: 1464-1472
- Seção: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/238379
- DOI: https://doi.org/10.1007/s11172-016-1473-1
- ID: 238379
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Resumo
A density functional B3LYP*/6-311++G(d,p) quantum chemical study of the interaction of FeII complexes with o-diiminobenzoquinones showed that adduct formation is accompanied by oxidation of the metal ion and conversion of the redox-active ligand to the semiquinonate form. Variation of substituents at nitrogen atoms of the bis-chelate and diimine made it possible to reveal the spin-crossover complexes. The nature and strength of the exchange interactions between the unpaired electrons of paramagnetic centers of the adducts studied depend on the spin state of their isomers and on the type of the iron complex.
Sobre autores
A. Starikova
Institute of Physical and Organic Chemistry, Southern Federal University
Autor responsável pela correspondência
Email: alstar@ipoc.sfedu.ru
Rússia, 194/2 prosp. Stachki, Rostov-on-Don, 344090
A. Starikov
Institute of Physical and Organic Chemistry, Southern Federal University; Southern Scientific Center, Russian Academy of Sciences
Email: alstar@ipoc.sfedu.ru
Rússia, 194/2 prosp. Stachki, Rostov-on-Don, 344090; 41 prosp. Chekhova, Rostov-on-Don, 344006
V. Minkin
Institute of Physical and Organic Chemistry, Southern Federal University; Southern Scientific Center, Russian Academy of Sciences
Email: alstar@ipoc.sfedu.ru
Rússia, 194/2 prosp. Stachki, Rostov-on-Don, 344090; 41 prosp. Chekhova, Rostov-on-Don, 344006