Document Type
Article
Journal/Book Title
Doklady Chemistry
Publication Date
4-2018
Publisher
Pleiades Publishing
Volume
478
Issue
2
First Page
21
Last Page
25
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.
Recommended Citation
Starikova, A. A.; Starikov, A. G.; Minyaev, R. M.; Boldyrev, Alexander I.; and Minkin, V. I., "Magnetic Properties of Acenes and Their o-Quinone Derivatives: Computer Simulation" (2018). Chemistry and Biochemistry Faculty Publications. Paper 758.
https://digitalcommons.usu.edu/chem_facpub/758
