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Linear, planar, and tubular molecular structures constructed by double planar tetracoordinate carbon D 2 h C 2 (BeH) 4 species via hydrogen‐bridged BeH 2 Be bonds
Author(s) -
Zhao XueFeng,
Li Haixia,
Yuan CaiXia,
Li YanQin,
Wu YanBo,
Wang ZhiXiang
Publication year - 2016
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.24018
Subject(s) - tetracoordinate , chemistry , crystallography , planar , intermolecular force , carbon fibers , aromaticity , exothermic reaction , hydrogen bond , molecule , stereochemistry , chemical physics , molecular physics , materials science , computer graphics (images) , organic chemistry , composite number , computer science , composite material
This computational study identifies the rhombic D 2 h 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 nano‐size structures. © 2015 Wiley Periodicals, Inc.