A computational study of conformers and rotamers of 3-substituted equatorial tetrahydro-2H-thiopyran-1-oxides (tetrahydrothiopyran-1-oxides, thiacyclohexane-1-oxides, thiane-1-oxides)

Add time:07/17/2019    Source:sciencedirect.com

Ab initio molecular orbital theory with the 6-31G(d), 6-31+G(d), 6-31G(d,p), and 6-31G(2d) basis sets has been used to calculate the geometry optimized structures and the relative energies (ΔE) of the rotamers of the chair conformers of 3-substituted equatorial tetrahydro-2H-thiopyran-1-oxides (tetrahydrothiopyran-1-oxides, thiacyclohexane-1-oxides, thiane-1-oxides; CH3, CF3, CHO, COCH3, CN, F, Cl, Br). The conformational free energies (ΔG°) and relative energies (ΔE) of the conformers and rotamers are discussed in terms of the repulsive nonbonded interactions in both conformers.

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