Application of Molecular Mechanics to the Structure of 1,6-Anhydropyranoses

[摘要] Empirical force-field calculations have been applied to eight 1,6-anhydropyra-noses, the crystal structures13~21 of which have been studied by single crystal X-ray or neutron diffraction analysis. The theoretical calculations reproduce closely the variations in conformation between 1C4 and EO, which are observed in the pyranose rings. The smaller conformational differences in the five-membered anhydro ring are not so well predicted. The calculated C-C bond lengths agree with those observed within 0.012¡Ê with one exception. The C-O bond lengths show a larger deviation, 0.027¡Ê. The non-hydrogen atom valence angles agree within 1.9¡£.

[学科分类] 化学（综合）