The Structure and Energy of D-Sorbitol from an Empirical force-Field

Empirical Force-Field 방법에 의한 D-Sorbitol 의 구조와 에너지에 관한 연구

  • Park Young Ja (Department of Chemistry, Sookmyung Women's University)
  • 박영자 (숙명여자대학교 이과대학 화학과)
  • Published : 1985.04.20


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 0.009${\AA}$. The C-O bond lengths show a larger deviation of 0. 023${\AA}$. The calculated C-C-C and C-C-O valence angles agree with those observed within $2.3^{\circ}$ and $1.9^{\circ}$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.



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