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Comparative modelling studies on 3,6-substituted 1,2,4-trioxan-5-ones

Published inJournal of molecular structure. Theochem, vol. 337, no. 1, p. 31-37
Publication date1995
Abstract

The main geometric elements of three 3,6-substituted 1,2,4-trioxan-5-ones have been calculated by using molecular mechanics (MM2), and semiempirical (AM1, PM3) methods. The results are compared with those obtained by X-ray analysis.

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JEFFORD, Charles et al. Comparative modelling studies on 3,6-substituted 1,2,4-trioxan-5-ones. In: Journal of molecular structure. Theochem, 1995, vol. 337, n° 1, p. 31–37. doi: 10.1016/0166-1280(94)04110-E
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ISSN of the journal0166-1280
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