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

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, (1)A(1)). 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 p and three s bonds for the CAl4 core; four lone pairs (LPs) of four X atoms, eight localized Al-X s bonds, and four delocalized Al-X-Al p bonds for the periphery. Thus, the ptC CAl4X4 (X = Te, Po) clusters possess the stable eight electron structures and 2p + 6s double aromaticity. Born-Oppenheimer molecular dynamics (BOMD) simulations indicate that neutral ptC CAl4X4 (X = Te, Po) clusters are robust.

Automated summary

Introducing four peripheral Te/Po auxiliary atoms is an effective strategy to flatten the tetrahedral structure of ptC CAl4X4 (X = Te, Po). 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 p and three s bonds for the CAl4 core; four lone pairs (LPs) of four X atoms, eight localized Al-X s bonds, and four delocalized Al-X-Al p bonds for the periphery.