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Updated: May 12, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Open-shell triplet character of (#6094)C68: spherical aromaticity, thermodynamic stability, and regioselective
Jing-Shuang Dang1, Jia-Jia Zheng, Wei-Wei Wang
1Institute for Chemical Physics and Department of Chemistry, Xi'an Jiaotong University, Xi'an, China.
Abstract:
The recently captured fullerene (#6094)C68 was found to exhibit a more aromatic character than originally assumed via density functional theory calculations. Such an inconsistency was attributed to the unexpected triplet ground state of pristine (#6094)C68. The equilibrium concentrations of C68 isomeric system reveal that (#6094)C68 is thermodynamically favorable at elevated temperatures with respect to the fullerene formation. The regioselective chlorination process of the open-shell C68 was discussed as well to elucidate the formation of octachlorinated derivative C68Cl8 experimentally.
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