Investigation and Conformational Analysis of Trans-2,3-difluoro-1,4-dioxane

Axial and equatorial structures of trans-2,3-difluoro-1,4-dioxane were instigated by natural bond orbital (NBO) analysis. Geometry optimization and relative free energies of the axial and equatorial conformers were done via the LC-ωPBE / 6–311+G** levels of theory. Electronic and steric influences on the conformational behaviors of trans-2,3-difluoro-1,4-dioxane showed that the axial conformer is stability in compared with equatorial structure due to important hyperconjugative effects in this conformer. In the other word, since the desired geometry of a molecule can be seen as the result of maximizing the interaction between the best donor and the best binding agent, it is expected that stereo-electron interaction plays an important role in the control properties of heterocyclic compounds.