Conformational Study of 2-Dioxane Molecule and its Halogenated Derivatives from the Semiempirical Am and Pm3 Molecular Orbital Methods
Science Direct Working Paper No S1574-0331(04)70468-3
12 Pages Posted: 30 May 2017 Last revised: 23 Dec 2017
Date Written: March 2001
A conformational study of 1,2-dioxane and several halogenated derivatives is performed through the employment of the Molecular Orbital Theory. Semiempirical AM1 and PM3 methods are applied and the resulting numerical values are discussed in a comparative fashion. Besides, theoretical results are analyzed in comparison with available experimental and data. The different electronic factors determining the stability of the conformers are discussed and they allow one to rationalize the differential stabilities of the different conformers.
Keywords: Physical Chemistry > Theoretical Chemistry, physchem/0103029
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