Quantum chemical modeling of valence tautomeric adducts of CoII bischelates with pyrene-4,5-diimines
- Авторы: Minkin V.1,2, Starikova A.1, Starikov A.1,2
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Учреждения:
- Institute of Physical and Organic Chemistry, Southern Federal University
- Southern Scientific Center, Russian Academy of Sciences
- Выпуск: Том 66, № 2 (2017)
- Страницы: 208-221
- Раздел: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/239962
- DOI: https://doi.org/10.1007/s11172-017-1721-z
- ID: 239962
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Аннотация
Quantum chemical study of mixed-ligand (1: 1) adducts of tetracoordinated cobalt complexes (diketonates, bis-aminovinylketonates, and bis-salicylaldiminates) with pyrene-4,5-diimines using density functional theory (DFT B3LYP*/6-311++G(d,p)) revealed compounds possessing valence tautomeric properties. The mechanisms of intramolecular electron transfer accompanied by changing magnetic properties of the complexes under consideration were studied. It was shown that the variation of substituents at the nitrogen atoms of the diimine ligand and the donor groups in the cobalt bischelate, as well as the annulation of five- and six-membered rings to the azomethine fragment exerts a considerable influence on the stability of the formed adducts and the energy difference between their low- and high-spin isomers.
Об авторах
V. Minkin
Institute of Physical and Organic Chemistry, Southern Federal University; Southern Scientific Center, Russian Academy of Sciences
Email: alstar@ipoc.sfedu.ru
Россия, 194/2 prosp. Stachki, Rostov on Don, 344090; 41 ul. Chekhova, Rostov on Don, 344006
A. Starikova
Institute of Physical and Organic Chemistry, Southern Federal University
Автор, ответственный за переписку.
Email: alstar@ipoc.sfedu.ru
Россия, 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
Россия, 194/2 prosp. Stachki, Rostov on Don, 344090; 41 ul. Chekhova, Rostov on Don, 344006