Email this article Magnetic Properties of Acenes and Their o-Quinone Derivatives: Computer Simulation
- Authors: Starikova A.A.1, Starikov A.G.1, Minyaev R.M.1, Boldyrev A.I.1,2, Minkin V.I.1
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Affiliations:
- Research Institute of Physical and Organic Chemistry
- Department of Chemistry and Biochemistry, Utah State University
- Issue: Vol 478, No 2 (2018)
- Pages: 21-25
- Section: Chemistry
- URL: https://journals.rcsi.science/0012-5008/article/view/154171
- DOI: https://doi.org/10.1134/S0012500818020015
- ID: 154171
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Abstract
Quantum chemical study (DFT UB3LYP/6-311++G(d,p)) of the structure and properties of acenes functionalized with two o-benzoquinone groups and their complexes with sodium cations has been performed. An increase in the number of fused rings has been shown to result in the stabilization of biradicaloid state of acenes and the switching of the character of exchange interactions between redox-active moieties from antiferromagnetic to ferromagnetic. The obtained results allow one to consider o-quinone acene derivatives as a basis for designing magnetoactive compounds.
About the authors
A. A. Starikova
Research Institute of Physical and Organic Chemistry
Author for correspondence.
Email: alstar@ipoc.sfedu.ru
Russian Federation, Rostov-on-Don, 344090
A. G. Starikov
Research Institute of Physical and Organic Chemistry
Email: alstar@ipoc.sfedu.ru
Russian Federation, Rostov-on-Don, 344090
R. M. Minyaev
Research Institute of Physical and Organic Chemistry
Email: alstar@ipoc.sfedu.ru
Russian Federation, Rostov-on-Don, 344090
A. I. Boldyrev
Research Institute of Physical and Organic Chemistry; Department of Chemistry and Biochemistry, Utah State University
Email: alstar@ipoc.sfedu.ru
Russian Federation, Rostov-on-Don, 344090; Logan, Utah, 84322
V. I. Minkin
Research Institute of Physical and Organic Chemistry
Email: alstar@ipoc.sfedu.ru
Russian Federation, Rostov-on-Don, 344090
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