Theoretical Study of Substituted Dioxanes: 3,6-Dimetoxy-1,2-Dioxane
Science Direct Working Paper No S1574-0331(04)70078-8
13 Pages Posted: 24 May 2017 Last revised: 2 Dec 2017
Date Written: October 2001
Molecular electronic structure of the title compound is studied via semiempirical AM1 and PM3 methods. The stability order of the isomers is analyzed taking into account several electronic effects and results arising from the two semiempirical methods are discussed in a comparative fashion. The main conclusion derived from this study is that energetic behaviour in 1,2-dioxanes with polar substituents and having free electron pairs are determined mainly by anomeric and steric effects.
Keywords: Physical Chemistry > Computational Chemistry, physchem/0110008
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