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

کلیدواژه ها:

Hyperconjugative Interctions ، Anomeric Effect ، Dipole Moment ، Natural Bond Orbital