Linear, Planar, and Tubular Molecular Structures Constructed by Double Planar Tetracoordinate Carbon D2h C2(BeH)4 Species via Hydrogen-Bridged -BeH2Be- Bonds

This computational study identifies the rhombic D-2h C-2(BeH)(4) (2a) to be a species featuring double planar tetracoordinate carbons (ptCs). Aromaticity and the peripheral BeBeBeBe bonding around CC core contribute to the stabilization of the ptC structure. Although the ptC structure is not a global minimum, its high kinetic stability and its distinct feature of having a bonded C-2 core from having two separated carbon atoms in the global minimum and other low-lying minima could make the ptC structure to be preferred if the carbon source is dominated by C-2 species. The electron deficiency of the BeH group allows the ptC species to serve as building blocks to construct large/nanostructures, such as linear chains, planar sheets, and tubes, via intermolecular hydrogen-bridged bonds (HBBs). Formation of one HBB bond releases more than 30.0 kcal/mol of energy, implying the highly exothermic formation processes and the possibility to synthesize these nanosize structures. (C) 2015 Wiley Periodicals, Inc.