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Updated: Jun 17, 2026

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Planar tetracoordinate carbon with triple CC bonding in C2Li3H and C2Li4H2 clusters
Guang-Ren Na1, Chagan Dari1, Li-Juan Cui1
1Institute of Atomic and Molecular Physics, Jilin University, Changchun 130023, China. zcui@jlu.edu.cn.
Abstract:
Planar hypercoordinate carbon species have attracted sustained interest from chemists due to their unconventional bonding, yet instances featuring localized multiple bonding remain rare. Here, we report that C2Li3H and C2Li4H2 adopt planar tetracoordinate carbon (ptC) geometries with Cs and C2h symmetry as global minima, wherein the C-C unit preserves its CC triple-bond character (WBI ∼ 3.0) and is ionically coordinated by a bent Li-H framework featuring bridging hydrogen atoms. Energy decomposition analysis reveals that the C22- unit interacts with the surrounding Li-H framework predominantly through electrostatic attraction (90.8%), supplemented by directional dative contributions (9.1%). Born-Oppenheimer molecular dynamics simulations at 300 and 400 K confirm kinetic robustness over 20 ps. These findings extend the structural diversity of planar hypercoordinate carbon systems to include species featuring preserved CC triple bonding.
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