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A universal mechanism of the planar boron rotors B 11 − , B 13 + , B 15 + , and B 19 − : inner wheels rotating in pseudo-rotating outer bearings

2016; Royal Society of Chemistry; Volume: 9; Issue: 4 Linguagem: Inglês

10.1039/c6nr09074e

2040-3372

Yonggang Yang, Dongming Jia, Ying‐Jin Wang, Hua‐Jin Zhai, Yuan Man, Si‐Dian Li,

Organic and Molecular Conductors Research

Planar boron clusters B11−, B13+, B15+, and B19− have been introduced recently as molecular Wankel motors or tank treads. Here we present a universal mechanism for these dynamically fluxional clusters; that is, they are molecular rotors with inner wheels that rotate almost freely in pseudo-rotating outer bearings, analogous to rotating molecules trapped in pseudo-rotating cages. This mechanism has significant quantum mechanical consequences: the global-minimum structures of the clusters have C2v symmetry, whereas the wheels rotating in pseudo-rotating bearings generate rosette-type shapes with D9h, D10h, D11h, and D13h symmetries. The related rotational/pseudo-rotational energies appear with characteristic band structures, effecting the dynamics.