Quantum chemical study of binuclear adducts of cobalt azomethine complexes with pyrene-4,5,9,10-tetraimine
- Authors: Minkin V.I.1,2, Starikova A.A.1, Starikov A.G.1,2
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Affiliations:
- Institute of Physical and Organic Chemistry, Southern Federal University
- Southern Scientific Center, Russian Academy of Sciences
- Issue: Vol 66, No 9 (2017)
- Pages: 1543-1549
- Section: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/241179
- DOI: https://doi.org/10.1007/s11172-017-1922-5
- ID: 241179
Cite item
Abstract
A computer simulation of 2 : 1 adducts of cobalt azomethine complexes with pyrene-4,5,9,10-tetraimine was carried out within the framework of the density functional theory (DFT B3LYP*/6-311++G(d,p)). It was shown that the variation of the substituents at the nitrogen atoms of cobalt bischelates, as well as the annulation of the five-membered ring to the azomethine fragment, considerably affects the relative energies of the isomers with different spin states. Compounds, which can manifest one- and two-step redox-isomeric rearrangements, accompanied by the migration of paramagnetic centers, were revealed.
About the authors
V. I. Minkin
Institute of Physical and Organic Chemistry, Southern Federal University; Southern Scientific Center, Russian Academy of Sciences
Email: alstar@ipoc.sfedu.ru
Russian Federation, 194/2 prosp. Stachki, Rostov-on-Don, 344090; 41 ul. Chekhova, Rostov-on-Don, 344006
A. A. Starikova
Institute of Physical and Organic Chemistry, Southern Federal University
Author for correspondence.
Email: alstar@ipoc.sfedu.ru
Russian Federation, 194/2 prosp. Stachki, Rostov-on-Don, 344090
A. G. Starikov
Institute of Physical and Organic Chemistry, Southern Federal University; Southern Scientific Center, Russian Academy of Sciences
Email: alstar@ipoc.sfedu.ru
Russian Federation, 194/2 prosp. Stachki, Rostov-on-Don, 344090; 41 ul. Chekhova, Rostov-on-Don, 344006