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Planar π-aromatic C3h B6H +3 and π-antiaromatic C2h B8H2: boron hydride analogues of D3h C3H +3 and D2h C4H4

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Abstract

Based upon extensive density functional theory and wave function theory calculations performed in this work, we predict the existence of the perfectly planar triangle C3h B6H +3 (1, 1A′) and the double-chain stripe C2h B8H2 (9, 1Ag) which are the ground states of the systems and the inorganic analogues of cyclopropene cation D3h C3H +3 and cyclobutadiene D2h C4H4, respectively. Detailed adaptive natural density partitioning (AdNDP) analyses indicate that C3h B6H +3 is π plus σ doubly aromatic with two delocalized π-electrons and six delocalized σ-electrons formally conforming to the 4n + 2 aromatic rule, while C2h B8H2 is π antiaromatic and σ aromatic with four delocalized π-electrons and ten delocalized σ-electrons. The perfectly planar C2h B8H4 (5, 1Ag) also proves to be π antiaromatic analogous to D2h C4H4, but it appears to be a local minimum about 50 kJ mol-1 less stable than the three dimensional Cs B8H4 (6, 1A′). AdNDP, nucleus independent chemical shifts (NICS) and electron localization function (ELF) analyses indicate that these boron hydride clusters form islands of both σ- and π-aromaticities and are overall aromatic in nature in ELF aromatic criteria.

Comprehensive ab inito investigations indicate that C3h B6H3 + and C2h B8H2 are the inorganic analogues of D3h C3H3 + and D2h C4H4, respectively.

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Authors and Affiliations

  1. Institue of Molecular Science, Shanxi University, Taiyuan, 030001, Shanxi, People’s Republic of China

    Da-Zhi Li, Hai-Gang Lu & Si-Dian Li

  2. Department of Chemistry and Chemical Engineering, Binzhou University, Binzhou, 256603, Shandong, People’s Republic of China

    Da-Zhi Li

  3. Institute of Materials Science, Xinzhou Teachers’ University, Xinzhou, 034000, Shanxi, People’s Republic of China

    Si-Dian Li

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  1. Da-Zhi Li
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  2. Hai-Gang Lu
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  3. Si-Dian Li
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Correspondence to Si-Dian Li.

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Li, DZ., Lu, HG. & Li, SD. Planar π-aromatic C3h B6H +3 and π-antiaromatic C2h B8H2: boron hydride analogues of D3h C3H +3 and D2h C4H4 . J Mol Model 18, 3161–3167 (2012). https://doi.org/10.1007/s00894-011-1322-y

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  • DOI: https://doi.org/10.1007/s00894-011-1322-y

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