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Two-layer molecular rotors: A zinc dimer rotating over planar hypercoordinate motifs.
- Source :
-
Journal of computational chemistry [J Comput Chem] 2023 Jan 30; Vol. 44 (3), pp. 240-247. Date of Electronic Publication: 2022 Apr 26. - Publication Year :
- 2023
-
Abstract
- Multi-layer molecular rotors represent a class of unique combination of topology and bonding, featuring a barrier-free rotation of one layer with respect to other layers. This emerging fluxional behavior has been found in a few doped boron clusters. Herein, we strongly enrich this intriguing family followed by an effective design strategy, summarized as essential factors: i) considerable electrostatic interactions originated from a strong charge transfer between layers; ii) the absence of strong covalent bonds between layers; and iii) fully delocalized σ/π electrons from at least one layer. We found that planar hypercoordinate motifs consisting of monocyclic boron rings and metals with σ + π dual aromaticity can be regarded as one promising layer, which can support the suspended X <subscript>2</subscript> (X = Zn, Cd, Hg) dimers. By detailed investigations of thermodynamic and kinetic stabilities of 60 species, eventually, MB <subscript>7</subscript> X <subscript>2</subscript> <superscript>-</superscript> and MB <subscript>8</subscript> X <subscript>2</subscript> (X = Zn, Cd; M = Be, Ru, Os; Be works only for Zn-based cases) clusters were verified to be the global-minimum two-layer molecular rotors. Especially, their electronic structure analyses vividly confirm the practicability of the electronic structure requirements mentioned above for designing multi-layer molecular rotors.<br /> (© 2022 Wiley Periodicals LLC.)
Details
- Language :
- English
- ISSN :
- 1096-987X
- Volume :
- 44
- Issue :
- 3
- Database :
- MEDLINE
- Journal :
- Journal of computational chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 35470906
- Full Text :
- https://doi.org/10.1002/jcc.26871