Metal-centered monocyclic carbon wheel clusters with record coordination numbers in planar species.

ABSTRACT: The highest coordination number identified to date in planar species is CN = 10 in metal-centered monocyclic boron wheel clusters D _10h M©B₁₀ ^- (M = Ta and Nb) (Galeev et. al., Angew. Chem. Int. Ed., 2012, 51, 2101). Extensive global minimum searches and first-principles theory calculations performed herein indicate that the experimentally observed LaC₁₃ ⁺ and LaC₁₄ ⁺ possess the well-defined global minima of perfect metal-centered monocyclic carbon wheel D _13h La©C₁₃ ⁺ (1) and slightly off-centered C _2v La©C₁₄ ⁺ (4) (¹A₁) with record coordination numbers of CN = 13 and 11 in planar str

SUBMITTER: Lu XQ 

PROVIDER: S-EPMC9037730 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature