Conformational Analysis of 2-Halo-1,3-Dioxanes and analogs containing F, Cl, Br by ab initio and NBO analysis

In the present study, used the quantum mechanical calculations ab initio and NBO analysis B3LYP/6-311+G** basis set level performed to investigate the solvent effect on Conformational behaviours of properties axial and equatorial conformations of 2-Halo-1,3-Dioxanes and analogs containing F (1,2), Cl (3,4), Br (5,6) atoms in different solvents With different dielectric constant such as N,N-Demethylacetamide (As polar solvent) and n-Hexan (As non-polar solvent). The obtained data showed that In polar solvents and non-polar conformation behavior axial and equatorial compounds is different. And various solvents causes a change in Gibbs free energy and structural parameters combined.