Ab initio SCFMO calculations are given for inorganic systems related to the hydrocarbon rings C3H3 +, C3H6, C4H4, C4H8, and C6H6. The molecules studied belong to the same symmetry group and/or are isoelectric with the hydrocarbon rings, and include H3 +, H4, H6, N3 +, 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.

Theoretica Chimica Acta
Department of Chemistry

Wright, J.S. (1974). Inorganic analogues of cyclic organic molecules. Theoretica Chimica Acta, 36(1), 37–48. doi:10.1007/BF00549148