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Updated: Jun 2, 2026

Isolating Free Carbenes, their Mixed Dimers and Organic Radicals
Published on: April 19, 2019
Electronic structure and reactivity of a biradical cluster: Sc3O6(-)
Yan-Xia Zhao1, Jin-Yun Yuan, Xun-Lei Ding
1Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, People's Republic of China.
Abstract:
The Sc(3)O(6)(-) cluster anions were produced by laser ablation and studied by reaction with n-butane in a fast flow reactor and by photoelectron spectroscopy. The reactivity experiments indicated that one Sc(3)O(6)(-) cluster can activate two n-butane molecules consecutively with rate constants on the order of 10(-10) cm(3) molecule(-1) s(-1) under near room-temperature conditions, suggesting that the even-electron system Sc(3)O(6)(-) has a highly reactive electronic structure. The photoelectron spectroscopy determined a high vertical detachment energy (VDE) of 5.63 ± 0.08 eV for the Sc(3)O(6)(-) cluster. Density functional computations indicated that the lowest energy isomer of Sc(3)O(6)(-) is an oxygen-centered biradical with a high VDE and is highly reactive toward n-butane, which is in good agreement with the experiments. The Sc(3)O(6)(-) cluster may serve as an ideal model system to provide insight into the real-life chemistry involved with the coupled O(-)˙···O(-)˙ dimers over the surfaces of metal oxide catalysts.
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