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

dc.contributor.author	Yu R.
dc.contributor.author	Barroso J.
dc.contributor.author	Wang M.-H.
dc.contributor.author	Liang W.-Y.
dc.contributor.author	Chen C.
dc.contributor.author	Zarate X.
dc.contributor.author	Orozco-Ic M.
dc.contributor.author	Cui Z.-H.
dc.contributor.author	Merino G.
dc.date.accessioned	2020-09-02T22:30:38Z
dc.date.available	2020-09-02T22:30:38Z
dc.date.issued	2020
dc.identifier	10.1039/d0cp01603a
dc.identifier.citation	22, 21, 12312-12320
dc.identifier.issn	14639076
dc.identifier.uri	https://hdl.handle.net/20.500.12728/6654
dc.description	In this work, we systematically explored clusters with formula B7M2−and B8M2(M = Zn, Cd, Hg). The putative global minima are formed by an M2dimer 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. © the Owner Societies 2020.
dc.language.iso	en
dc.publisher	Royal Society of Chemistry
dc.title	Structure and bonding of molecular stirrers with formula B7M2−and B8M2(M = Zn, Cd, Hg)
dc.type	Article

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