Effects of methyl groups on the geometry and conformational equilibrium of 1,3-dioxanes
β Scribed by Ulrich Burkert
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- French
- Weight
- 568 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0040-4020
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The 'H and IBF NMR parameters of 5-fluoro-1,3-dioxan (1) dissolved in a number of solvent systems are interpreted on the basis of fast inversion between two chair conformations. In cyclohexane solution the two chair conformations are almost equally populated, whereas in more polar solvents, such as
## Abstract The molar Kerr constants and the dipole moments of __r__β2β__cis__β5βdimethylβ__trans__β5βΓΈβ1,3βdioxane (1), __r__;β2β__trans__β5βdimethylβ__cis__β5βΓΈβ1,3βdioxane (2), 2βmethylβ5,5βdiβΓΈβ1,3βdioxane (3), __cis__β2βmethylβ4βΓΈβ1,3βdioxane (4)β2β__cis__β6βdimethylβ__cis__β4βΓΈβ1,3βdioxane (5
Density functional calculations for ethylene glycol (CH,OHCH,OH) in the gas and in a dielectric medium are reported. The condensed-phase calculations are based on the self-consistent reaction field approach and the environment has the dielectric constant of liquid methanol. NPT Monte Carlo simulatio