Magnetic Properties of Acenes and Their o-Quinone Derivatives: Computer Simulation View Full Text


Ontology type: schema:ScholarlyArticle      Open Access: True


Article Info

DATE

2018-02

AUTHORS

A. A. Starikova, A. G. Starikov, R. M. Minyaev, A. I. Boldyrev, V. I. Minkin

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. More... »

PAGES

21-25

Identifiers

URI

http://scigraph.springernature.com/pub.10.1134/s0012500818020015

DOI

http://dx.doi.org/10.1134/s0012500818020015

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1103608222


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