Revved-up rotary: A molecular Wankel motor, the dual-ring structure B(13)(+), is driven by circularly-polarized infrared electromagnetic radiation. Calculations show that this illumination leads to a guided unidirectional rotation of the outer ring, which is achieved with rotational frequency of the order of 300 GHz.
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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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Planar B global-minimum (GM) cluster is known as a molecular Wankel motor, featuring unique chemical bonding and structural fluxionality. While the geometry, bonding, and molecular dynamics of the cluster are documented in the literature, it remains warranted to fully understand its bonding nature and unravel the mechanism behind the structural dynamics. We shall offer herein an updated bonding model on the bases of canonical molecular orbital (CMO) analysis and adaptive natural density partitioning (AdNDP), further aided by natural bond orbital (NBO) analysis and orbital composition calculations.
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