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Issue 21, 2020
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Structure and bonding of molecular stirrers with formula B7M2 and B8M2 (M = Zn, Cd, Hg)

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Abstract

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.

Graphical abstract: Structure and bonding of molecular stirrers with formula B7M2− and B8M2 (M = Zn, Cd, Hg)

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Article information


Submitted
25 Mar 2020
Accepted
11 May 2020
First published
11 May 2020

Phys. Chem. Chem. Phys., 2020,22, 12312-12320
Article type
Paper

Structure and bonding of molecular stirrers with formula B7M2 and B8M2 (M = Zn, Cd, Hg)

R. Yu, J. Barroso, M. Wang, W. Liang, C. Chen, X. Zarate, M. Orozco-Ic, Z. Cui and G. Merino, Phys. Chem. Chem. Phys., 2020, 22, 12312
DOI: 10.1039/D0CP01603A

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