Structure and bonding of molecular stirrers with formula B7M2− and B8M2 (M = Zn, Cd, Hg)
Literature Information
Rui Yu, Jorge Barroso, Meng-hui Wang, Wei-yan Liang, Chen Chen, Ximena Zarate, Mesías Orozco-Ic, Gabriel Merino
In this work, we systematically explored clusters with formula B7M2− and B8M2 (M = Zn, Cd, Hg). The putative global minima are formed by an M2 dimer and a disk-shaped boron wheel. Moreover, the chemical bonding analysis revealed that charge transfer from the metal atoms to the boron motifs resulted in (B7)3−(M2)2+ and (B8)2−(M2)2+ complexes with double (σ + π) aromatic boron wheels and a single bond for the metallic dimer. Above all, the computed rotational barriers of the M–M fragment with respect to the boron disk and molecular dynamics simulations indicate a virtually barrierless spin, resembling a magnetic stirrer on a baseplate.
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