|
KMID : 1059519850290020104
|
|
Journal of the Korean Chemical Society
1985 Volume.29 No. 2 p.104 ~ p.110
|
|
|
The Structure and Energy of D-Sorbitol from an Empirical force-Field
|
|
Park Young-Ja
|
|
|
Abstract
|
|
|
|
Empirical force-field method has been applied to D-sorbitol, the crystal structure of which has been studied by the single crystal X-ray and neutron diffraction analyses. The calculated C-C bond lengths agree with those observed within 0.009Å. The C-O bond lengths show a larger deviation of 0. 023Å. The calculated C-C-C and C-C-O valence angles agree with those observed within 2.3° and 1.9°respectively. Because torsion angles are influenced by packing forces, they show considerably flarger r. m. s. deviations. Calculations of the conformational energies of the model compound at selected C(1)-C(2)-C(3)-C(4) torsion angles made with the program MMI, produced result that the prediction of the observed preferred conformation of the carbon chain appeares to be less satisfactory.
|
|
|
KEYWORD
|
|
|
|
|
|
FullTexts / Linksout information
|
|
|
|
|
|
Listed journal information
|
|
|