Computational modeling of mixed-ligand cobalt complexes with o-quinone derivative of corannulene
- Авторлар: Starikova А.1, Starikov A.1, Chegerev M.1, Minkin V.1
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Мекемелер:
- Institute of Physical and Organic Chemistry at Southern Federal University
- Шығарылым: Том 67, № 11 (2018)
- Беттер: 1978-1984
- Бөлім: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/243154
- DOI: https://doi.org/10.1007/s11172-018-2317-y
- ID: 243154
Дәйексөз келтіру
Аннотация
The structure and energy characteristics of isomers of electrically neutral adducts of tetracoordinate cobalt complexes with o-quinone derivative of corannulene were studied quantum chemically within the density functional theory (DFT) in the UB3LYP*/6-311++G(d,p) approximation. It was shown that the framework rigidity of the redox-active ligand favors convergence of the energy levels of the high-spin and low-spin isomers of the complexes under study as compared to the o-benzoquinone-containing analogues. At the same time, steric strain in the corannulene moiety causes the stability of the adducts to reduce. A compound characterized by high stabilization energy and the ability to switch its spin states via valence tautomeric rearrangements was found by systematic variation of structural parameters of cobalt bis(chelate).
Авторлар туралы
А. Starikova
Institute of Physical and Organic Chemistry at Southern Federal University
Хат алмасуға жауапты Автор.
Email: alstar@ipoc.sfedu.ru
Ресей, 194/2 prosp. Stachki, Rostov-on-Don, 344090
A. Starikov
Institute of Physical and Organic Chemistry at Southern Federal University
Email: alstar@ipoc.sfedu.ru
Ресей, 194/2 prosp. Stachki, Rostov-on-Don, 344090
M. Chegerev
Institute of Physical and Organic Chemistry at Southern Federal University
Email: alstar@ipoc.sfedu.ru
Ресей, 194/2 prosp. Stachki, Rostov-on-Don, 344090
V. Minkin
Institute of Physical and Organic Chemistry at Southern Federal University
Email: alstar@ipoc.sfedu.ru
Ресей, 194/2 prosp. Stachki, Rostov-on-Don, 344090