Work

The Magnetic Properties of Fluorenyl and tert-Butyl-nitroxyl Acene-Based Derivatives: A Quantum Chemical Insight

Year: 2024

Type: article

Abstract: Acenes, as a class of polycyclic aromatic hydrocarbons, attract considerable attention due to their remarkable nonlinear optical and magnetic properties. The aim of this work was the elucidation of the capability of radical-substituted acene derivatives to undergo spin-state-switching rearrangements. For this purpose, a series of acene-based (anthracene, pentacene, heptacene) molecules bearing fluorenyl and tert-butyl-nitroxyl radicals were investigated through comprehensive quantum chemical modeling of their electronic structures, isomerization and magnetic properties. A possible mechanism of the transformation of the closed-shell folded isomer into the biradical twisted structure of the bis-fluorenyl anthracene has been ascertained by applying the procedure of searching for the Minimum Energy Crossing Point. The conditions favoring the occurrence of spin-state-switching in such classes of polycyclic aromatic hydrocarbon derivatives have been formulated. By varying the size of an acene core and the type of radical substituent, the compounds capable of changing their magnetic properties have been revealed. Considering the unique features of radical-bearing acene-based derivatives, the proposed molecules can be used as functional materials in photonics and electronics.

Source: Chemistry

DOI: 10.3390/chemistry6050049

Authors: Alyona A. Starikova, Maxim G. Chegerev, Andrey G. Starikov, Vladimir I. Minkin

Institution: Southern Federal University

Language: English

Topic: Synthesis and Properties of Aromatic Compounds

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,046

Funder: Russian Science Foundation