Abstract
The semiempirical AM I method was used for the calculation of conformational potential energy surfaces of hydrogen trioxide and tetraoxide. The most stable conformation of trioxide is itsanti-form, which is characterized by the torsion angle φ = 82.3°, and that of tetraoxide is theanti, anti-form with φ = 80.7° (H-O-O-O) and 74.1° (O-O-O-O). The structures of the stable conformers are determined by the interaction between lone clectron pairs of oxygen atoms. The dipole-dipole interaction of OH groups is weaker than that in hydrogen peroxide. The results were used for the estimation of the polyoxide increment of the Benson's additivity scheme, Δf H°[O-(O)2] = 48±6 k1 mol−1.
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Translated from lzveshyn Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1356-1361, June, 1996.
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Khursan, S.L., Shereshovets, V.V. Conformational analysis of hydrogen polyoxides. Russ Chem Bull 45, 1286–1291 (1996). https://doi.org/10.1007/BF01434198
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DOI: https://doi.org/10.1007/BF01434198