Phys Chem Chem Phys
September 2023
Fluxional Wankel motor molecules have received considerable attention in recent years in both chemistry and nanoscience. Based on extensive first-principles theory calculations, we present herein the smallest neutral quasi-planar alkaline-earth metal-doped Wankel motor complex BeB (BeB@B), which is isovalent with B+13 (B@B). The global minimum (GM) BeB (1) and transition state (TS) BeB (2) correspond to the TS (4) and GM (3) of B+13, respectively.
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