[Cs©C₁₈]⁺ and [Na©C₁₄]⁺: perfect planar alkaline-metal-centered polyynic cyclo[n]carbon complexes with record coordination numbers.

ABSTRACT: Searching for the maximum coordination number (CN) in planar species with novel bonding patterns has fascinated chemists for many years. Using the experimentally observed polyynic cyclo[18]carbon D_9h C₁₈ and theoretically predicted polyynic cyclo[14]carbon D_7h C₁₄ as effective ligands and based on extensive first-principles theory calculations, we predict herein their perfect planar alkaline-metal-centered complexes D_9h Cs©C₁₈⁺ (1) and D_7h Na©C₁₄⁺ (4) which as the global minima of the systems possess the record coordination numbers of CN = 18 and 14 in planar polyynic species, respectively. More interestingly, detailed energy decomposition and adaptive n

SUBMITTER: Zhang M 

PROVIDER: S-EPMC10413334 | biostudies-literature | 2023 Aug

REPOSITORIES: biostudies-literature