Issue 7, 2023

Designing molecules with a high-spin (quintet, S = 2) ground state for magnetic and spintronic applications

Abstract

High-spin ground-state polyradicals are an important platform due to their potential applications in magnetic and spintronic devices. However, a low high-to-low spin energy gap limits the population of the high-spin state, precluding their application at room temperature. Also, design strategies delineating control of the ground electronic state from a closed-shell low-spin to open-shell polyradical character with a high-spin ground state are not well established. Here, we report indacenodinaphthothiophene isomers fused with a 6,6-dicyanofulvene group showing a high-spin quintet ground state. Density functional theory calculations indicate that the syn- and anti-configurations have a closed-shell low-spin singlet ground state. However, the linear-configuration displays a high-spin quintet ground state, with the energy difference between the high-spin quintet to the nearest low-spin excited states calculated to be as large as 0.24 eV (≈5.60 kcal mol−1), exhibiting an exclusive population of the high-spin quintet state at room temperature. These molecules are compelling synthetic targets for use in magnetic and spintronic applications.

Graphical abstract: Designing molecules with a high-spin (quintet, S = 2) ground state for magnetic and spintronic applications

Supplementary files

Article information

Article type
Paper
Submitted
14 Dec 2022
Accepted
09 Mar 2023
First published
09 Mar 2023

Mol. Syst. Des. Eng., 2023,8, 874-886

Author version available

Designing molecules with a high-spin (quintet, S = 2) ground state for magnetic and spintronic applications

M. A. Sabuj, C. Saha, M. M. Huda and N. Rai, Mol. Syst. Des. Eng., 2023, 8, 874 DOI: 10.1039/D2ME00269H

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