Theoretical Study of Substituted Trioxanes: Trans-3,6-Dimethoxy-1,2,4-Trioxane
Science Direct Working Paper No S1574-0331(04)70085-5
12 Pages Posted: 24 May 2017 Last revised: 2 Dec 2017
Date Written: October 2001
We report the calculation of a theoretical study of the trans-3,6-dimethoxy-1,2,4-trioxane molecule through the employment of the AM1 and PM3 semiempirical methods in order to determine the geometrical structure of the and and and isomers. The relative energetic stabilities are discussed on the basis of several purely electronic and stereoelectronic effects. Predictions derived from both methods are quite similar.
Keywords: Physical Chemistry > Computational Chemistry, physchem/0110016
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