Quantum chemical modeling of valence tautomeric adducts of CoII bischelates with pyrene-4,5-diimines
- 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 2 (2017)
- Pages: 208-221
- Section: Full Articles
- URL: https://journals.rcsi.science/1066-5285/article/view/239962
- DOI: https://doi.org/10.1007/s11172-017-1721-z
- ID: 239962
Cite item
Abstract
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.
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