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Inorganic analogues of cyclic organic molecules

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Abstract

Ab initio SCFMO calculations are given for inorganic systems related to the hydrocarbon rings C3H +3 , C3H6, C4H4, C4H8, and C6H6. The molecules studied belong to the same symmetry group and/or are isoelectric with the hydrocarbon rings, and include H +3 , H4, H6, N +3 , N4, N6, O3, O4, and several others. Preferred geometries and energies are reported for single-ζ and double-ζ basis sets. The relationship between the hydrocarbon rings and their inorganic analogues is shown. Although lone-pair repulsions destabilize the inorganic rings, their possible existence as molecules, intermediates, and transition states is discussed.

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Authors and Affiliations

  1. Department of Chemistry, Carleton University Ottawa, Canada

    James S. Wright

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  1. James S. Wright
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Wright, J.S. Inorganic analogues of cyclic organic molecules. Theoret. Chim. Acta 36, 37–48 (1974). https://doi.org/10.1007/BF00549148

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  • DOI: https://doi.org/10.1007/BF00549148

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