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2023•Journal of Structural ChemistryRequires access

ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF THE ISOMERS OF BIS-PHENALENYL STILBENE DERIVATIVES: A QUANTUM CHEMICAL STUDY

Andrey G. Starikov, Maxim G. Chegerev, Alyona A. Starikova

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Abstract

Abstract It is shown by quantum chemical simulations (DFT M05-2X/B3LYP+D3BJ/6-311++G(d,p)) that systems formed by the annulation of stilbene by radical phenalenyl groups exhibit significant variations of their structural parameters and magnetic properties. Depending on the attachment site of polycyclic fragments, three compounds having from nine to twelve isomers can be formed. The analysis of magnetic properties revealed a derivative exhibiting characteristics of a magnetic switch. Ferromagnetic interactions predicted for the isomers of another compound suggest it to be a triplet biradical.

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Abstract It is shown by quantum chemical simulations (DFT M05-2X/B3LYP+D3BJ/6-311++G(d,p)) that systems formed by the annulation of stilbene by radical phenalenyl groups exhibit significant variations of their structural parameters and magnetic properties. Depending on the attachment site of polycyclic fragments, three compounds having from nine to twelve isomers can be formed. The analysis of magnetic properties revealed a derivative exhibiting characteristics of a magnetic switch. Ferromagnetic interactions predicted for the isomers of another compound suggest it to be a triplet biradical.

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Available abstract

Abstract It is shown by quantum chemical simulations (DFT M05-2X/B3LYP+D3BJ/6-311++G(d,p)) that systems formed by the annulation of stilbene by radical phenalenyl groups exhibit significant variations of their structural parameters and magnetic properties. Depending on the attachment site of polycyclic fragments, three compounds having from nine to twelve isomers can be formed. The analysis of magnetic properties revealed a derivative exhibiting characteristics of a magnetic switch. Ferromagnetic interactions predicted for the isomers of another compound suggest it to be a triplet biradical.

Key concepts: Quantum chemical, Annulation, Chemistry, Solid-state physics, Ferromagnetism, Computational chemistry, Derivative (finance), Electronic structure

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ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF THE ISOMERS OF BIS-PHENALENYL STILBENE DERIVATIVES: A QUANTUM CHEMICAL STUDY — Research Paper | ScholarLens