Theoretical Study of the -3,6-Dimethoxy-1,2,4-Trioxane Molecule
Science Direct Working Paper No S1574-0331(04)70461-0
13 Pages Posted: 30 May 2017 Last revised: 23 Dec 2017
Date Written: March 2001
The title compound is studied theoretically via the semiempirical molecular orbital AM1 and PM3 methods. The numerical results of the structural study are analysed in terms of several stereoelectronic effects and data are compared with available experimental data. Theoretical predictions derived from both methods are in good agreement each other.
Keywords: -3,6-dimethoxy-1,2,4-trioxane, AM1 and PM3 methods, Organic Peroxides
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