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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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