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Results: 5

1.
Figure 1

Figure 1. From: Pathways and populations: Stereo-electronic insights into the exocyclic torsion of 5-hydroxy-methyl-tetrahydropyran.

Newman projections of the dominant (GT, TG and GG) rotamers of pyranoses and related compounds.

H. Lee Woodcock, et al. J Am Chem Soc. ;130(20):6345-6347.
2.
Figure 2

Figure 2. From: Pathways and populations: Stereo-electronic insights into the exocyclic torsion of 5-hydroxy-methyl-tetrahydropyran.

5-hydroxy-methyl-tetrahydropyran (I) and methyl 4-deoxy-α-D-xylo-hexopyranoside (II). Dihedral surface scans (Figure 2) were performed on the ω (O-C-C-O) and θ (C-C-O-H) angles.

H. Lee Woodcock, et al. J Am Chem Soc. ;130(20):6345-6347.
3.
Figure 5

Figure 5. From: Pathways and populations: Stereo-electronic insights into the exocyclic torsion of 5-hydroxy-methyl-tetrahydropyran.

Lowest energy GT, TG and GG rotomers of 5-hydroxy-methyl-tetrahydropyran (I). The unfavorable geometry for the purported hydrogen bond in GT (θ =315°) and GG (θ =45°) is evident; there is no hydrogen bond in TG.

H. Lee Woodcock, et al. J Am Chem Soc. ;130(20):6345-6347.
4.
Figure 4

Figure 4. From: Pathways and populations: Stereo-electronic insights into the exocyclic torsion of 5-hydroxy-methyl-tetrahydropyran.

Vacuum (MP2/cc-pVTZ, dashed line) and solvent corrected (MP2/cc-pVTZ/IEFPCM//MP2/cc-pVTZ, solid) 1-dimensional potential of mean force curves for Compound I. The PMF are set to zero at their minima (ω = 60°).

H. Lee Woodcock, et al. J Am Chem Soc. ;130(20):6345-6347.
5.
Figure 3

Figure 3. From: Pathways and populations: Stereo-electronic insights into the exocyclic torsion of 5-hydroxy-methyl-tetrahydropyran.

Dihedral energy surface computed in vacuum at the MP2/cc-pVTZ level of theory (top), and potential of mean force for implicit solvent at MP2/cc-pVTZ/IEFPCM//MP2/cc-pVTZ (bottom). Points were evaluated at 15° intervals of ω and θ; contours in kcal/mol.

H. Lee Woodcock, et al. J Am Chem Soc. ;130(20):6345-6347.

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