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A comparative study of the bonding in heteroatom analogues of benzene

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Summary

Inorganic benzenes X3Y3H6 are investigated, with X and Y chosen from Zn, B, Al, Ga, C, Si, Ge, N, P, As, O, and S such that there are a total of 6 π electrons. Geometries and bond orders are used to qualitatively assess the degree of aromatic π bonding in these species. Bond orders are extracted from the CI density matrix over localized molecular orbitals, using methods pioneered by Ruedenberg. Second row elements C, N, O are found to be more effective at this bonding. The aromatic bonding is poorest when X and Y have a large electronegativity difference.

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Author notes

  1. Thomas R. Cundari (Elvis Presley Professor of Chemistry)

    Present address: Memphis State University, 38152, Memphis, TN, USA

Authors and Affiliations

  1. Department of Chemistry, North Dakota State University, 58105-5516, Fargo, ND, USA

    Nikita Matsunaga, Thomas R. Cundari (Elvis Presley Professor of Chemistry), Michael W. Schmidt & Mark S. Gordon

Authors
  1. Nikita Matsunaga
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  2. Thomas R. Cundari
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  3. Michael W. Schmidt
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  4. Mark S. Gordon
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Dedicated to Prof. Klaus Ruedenberg

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Matsunaga, N., Cundari, T.R., Schmidt, M.W. et al. A comparative study of the bonding in heteroatom analogues of benzene. Theoret. Chim. Acta 83, 57–68 (1992). https://doi.org/10.1007/BF01113243

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  • DOI: https://doi.org/10.1007/BF01113243

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