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- Title
σ-Aromatic MAl 6 S 6 (M = Ni, Pd, Pt) Stars Containing Planar Hexacoordinate Transition Metals.
- Authors
Bai, Li-Xia; Guo, Jin-Chang
- Abstract
Hypercoordinate transition-metal species are mainly dominated by the 18-valence-electron (18ve) counting. Herein, we report ternary MAl6S6 (M = Ni, Pd, Pt) clusters with the planar hexacoordinate metal (phM) centers, which feature 16ve counting instead of the classic 18ve rule. These global-minimum clusters are established via unbiased global searches, followed by PBE0 and single-point CCSD(T) calculations. The phM MAl6 units are stabilized by six peripheral bridging S atoms in these star-like species. Chemical bonding analyses reveal that there are 10 delocalized electrons around the phM center, which can render the aromaticity according to the (4n + 2) Hückel rule. It is worth noting that adding an (or two) electron(s) to its π-type lowest unoccupied molecular orbital (LUMO) will make the system unstable.
- Subjects
FRONTIER orbitals; CHEMICAL bonds; ELECTRON delocalization; ANALYTICAL chemistry
- Publication
Molecules, 2023, Vol 28, Issue 3, p942
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules28030942