The dodeca-coordinated La©B₈C₄ ^+/0/- molecular wheels: conflicting aromaticity versus double aromaticity.

ABSTRACT: The transition-metal centered boron molecular wheels have attracted the attention of chemists. The highest deca-coordination number for central metal atoms was observed in D _10h Ta©B₁₀ ^- and Nb©B₁₀ ^- molecular wheels. Here, we report a theoretical study of La©B₈C₄ ^q (q = +1, 0, -1) clusters with the dodeca-coordinated La atom. The La©B₈C₄ ^q clusters adopt fascinating molecular wheel structures, showing a La atom enclosed by a perfect B₈C₄ monocyclic ring. The cationic La©B₈C₄ ⁺ cluster has a C _4v symmetry with the distinctly out-of-plane distortion of the La atom (0.70 Å)

SUBMITTER: Wang YJ 

PROVIDER: S-EPMC9850364 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature