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Different theoretical procedures are applied to make a conformational study of the 1,2,4,5-tetroxane molecule: AMI semi-empirical method, ab initio RHF method at the 3-21+G and 6-311+G(d,p) basis set levels and B3LYP density functional method at the same basis set levels. The molecular stability is analyzed on the basis of different stereo-electronic and symmetry features. There is a general agreement...
The molecule of trans-3,6-dimethoxy-1,2,4-trioxane has been studied by the semiempirical molecular orbital AM1 and PM3 methods. The numerical results of the structural study have been analyzed in terms of several stereoelectronic effects and compared with available experimental data. Theoretical predictions derived from both methods are in a good agreement with each other.
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