Conformational analysis of hydrogen polyoxides |
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Authors: | S. L. Khursan V. V. Shereshovets |
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Affiliation: | (1) Bashkortostan State University, 32 ul. Frunze, 450074 Ufa, Russian Federation;(2) Institute of Organic Chemistry, Ural Branch of the Russian Academy of Sciences, 71 prosp. Oktyabrya, 450054 Ufa, Russian Federation |
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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 = 82.3°, and that of tetraoxide is theanti, anti-form with = 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, fH°[O-(O)2] = 48±6 k1 mol–1.Translated from lzveshyn Akademii Nauk. Seriya Khimicheskaya, No. 6, pp. 1356-1361, June, 1996. |
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Keywords: | conformational analysis polyoxides quantum-chemical calculations thermochemistry |
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