CAl₄X₄ (X = Te, Po): Double Aromatic Molecular Stars Containing Planar Tetracoordinate Carbon Atoms.

ABSTRACT: Planar tetracoordinate carbon (ptC) species are scarce and exotic. Introducing four peripheral Te/Po auxiliary atoms is an effective strategy to flatten the tetrahedral structure of CAl₄ (T_d, ¹A₁). Neutral CAl₄X₄ (X = Te, Po) clusters possess quadrangular star structures containing perfect ptC centers. Unbiased density functional theory (DFT) searches and high-level CCSD(T) calculations suggest that these ptC species are the global minima on the potential energy surfaces. Bonding analyses indicate that 40 valence-electron (VE) is ideal for the ptC CAl₄X₄ (X = Te, Po): one delocalized π and three σ bonds for the CAl₄ core; four lone pairs (LPs) of four X atoms, eight localized Al-X σ bonds, and four delocalized Al-X-Al π bonds for the periphery. Thus, the ptC CAl₄X₄ (X = Te, Po) clusters possess the stable eight electron structures and 2π + 6σ double aromaticity. Born-Oppenheimer molecular dynamics (BOMD) simulations indicate that neutral ptC CAl₄X₄ (X = Te, Po) clusters are robust.

SUBMITTER: Bai LX 

PROVIDER: S-EPMC10096394 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature