Theoretical Study of the 3,6-Dimethoxy-1,2 Dioxane Molecule
Science Direct Working Paper No S1574-0331(04)70417-8
12 Pages Posted: 31 May 2017 Last revised: 16 Dec 2017
Date Written: January 2001
We present a theoretical study of the electronic structure and conformational stability of the title compound. We resort to the semiempirical AM1 and PM3 molecular orbital methods and the relative energetic stability of the different isomers is discussed in terms of the several steric and electronic factors determining the equilibrium molecular structure. Results are analized in a comparative fashion with other similar molecules previously studied theoretically and experimentally.
Keywords: Organic Chemistry > Other, orgchem/0101001
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