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

Rie Suizu, Yoshiaki Shuku, Vincent Robert, Pablo Roseiro, Nadia Ben Amor, Zain Khawar, Neil Robertson, Kunio Awaga*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

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 P1̄ 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.

Original languageEnglish
JournalDalton Transactions
Early online date13 Dec 2023
DOIs
Publication statusE-pub ahead of print - 13 Dec 2023

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