Отправить статью по E-mail Magnetic Properties of Acenes and Their o-Quinone Derivatives: Computer Simulation
- Авторы: 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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Учреждения:
- Research Institute of Physical and Organic Chemistry
- Department of Chemistry and Biochemistry, Utah State University
- Выпуск: Том 478, № 2 (2018)
- Страницы: 21-25
- Раздел: Chemistry
- URL: https://journal-vniispk.ru/0012-5008/article/view/154171
- DOI: https://doi.org/10.1134/S0012500818020015
- ID: 154171
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Аннотация
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.
Об авторах
A. Starikova
Research Institute of Physical and Organic Chemistry
Автор, ответственный за переписку.
Email: alstar@ipoc.sfedu.ru
Россия, Rostov-on-Don, 344090
A. Starikov
Research Institute of Physical and Organic Chemistry
Email: alstar@ipoc.sfedu.ru
Россия, Rostov-on-Don, 344090
R. Minyaev
Research Institute of Physical and Organic Chemistry
Email: alstar@ipoc.sfedu.ru
Россия, Rostov-on-Don, 344090
A. Boldyrev
Research Institute of Physical and Organic Chemistry; Department of Chemistry and Biochemistry, Utah State University
Email: alstar@ipoc.sfedu.ru
Россия, Rostov-on-Don, 344090; Logan, Utah, 84322
V. Minkin
Research Institute of Physical and Organic Chemistry
Email: alstar@ipoc.sfedu.ru
Россия, Rostov-on-Don, 344090
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