Abstract
A conformational study of 1,2-dioxane and several halogenated derivatives is performed through the employment of the molecular orbital theory. Semiempirical AMI 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 ab initio 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.
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