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Zn5B3-: A Coaxial Double-Ring Molecular Rotor with Multifold Aromaticity
Ya-Xuan Cheng1, Li-Xia Bai1, Jin-Chang Guo1
1Institute of Molecular Science, Shanxi University, Taiyuan 030006, China.
None:
The first coaxial double-ring Cs Zn5B3- anion with dynamic fluxionality has been designed, consisting of a B3 triangle and a pentagonal Zn5 ring below. It is a true global minimum (GM) structure on the potential energy surfaces based on the extensive density functional theory (DFT) isomeric searches and high-level CCSD(T) calculations. Born-Oppenheimer molecular dynamics (BOMD) simulations reveal that the Zn5B3- cluster is dynamically fluxional: the B3 triangle can rotate freely on the Zn5 ring around the central axis at 500 K. Bonding analyses indicate that the double-ring Zn5B3- cluster possesses 2π/6σ/6σ/6σ 4-fold aromaticity, conforming to the (4n + 2) Hückel rule, facilitating its structural fluxionality. The unique double-ring structure, interesting dynamic fluxionality, and novel 4-fold aromaticity make the Zn5B3- cluster a highly promising candidate for boron-based molecular rotors.
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