Issue 5, 2024

X-ray crystallographic analysis of the antiferromagnetic low-temperature phase of galvinoxyl: investigating magnetic duality in organic radicals

Abstract

Galvinoxyl, as one of the most extensively studied organic stable free radicals, exhibits a notable phase transition from a high-temperature (HT) phase with a ferromagnetic (FM) intermolecular interaction to a low-temperature (LT) phase with an antiferromagnetic (AFM) coupling at 85 K. Despite significant research efforts, the crystal structure of the AFM LT phase has remained elusive. This study successfully elucidates the crystal structure of the LT phase, which belongs to the P[1 with combining macron] space group. The crystal structure of the LT phase is found to consist of a distorted dimer, wherein the distortion arises from the formation of short intermolecular distances between anti-node carbons in the singly-occupied molecular orbital (SOMO). Starting from the structure of the LT phase, wave function calculations show that the AFM coupling 2J/kB varies significantly from −1069 K to −54 K due to a parallel shift of the molecular planes within the dimer.

Graphical abstract: X-ray crystallographic analysis of the antiferromagnetic low-temperature phase of galvinoxyl: investigating magnetic duality in organic radicals

Supplementary files

Article information

Article type
Paper
Submitted
27 oct. 2023
Accepted
07 dic. 2023
First published
13 dic. 2023

Dalton Trans., 2024,53, 1961-1965

X-ray crystallographic analysis of the antiferromagnetic low-temperature phase of galvinoxyl: investigating magnetic duality in organic radicals

R. Suizu, Y. Shuku, V. Robert, P. Roseiro, N. Ben Amor, Z. Khawar, N. Robertson and K. Awaga, Dalton Trans., 2024, 53, 1961 DOI: 10.1039/D3DT03601D

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