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• W1994489143 startingPage "51" @default.
• W1994489143 abstract "Previous calculations with the molecular mechanics program MM3 gave unusually high energies (as much as 5.5 kcal/mol) for sucrosyl geometries found in single-crystal diffraction studies of oligosaccharides. Comparable MM3 energies for observed interresidue linkage conformations of disaccharides such as maltose and cellobiose are all within 2.8 kcal/mol. These results suggest that some energies calculated by MM3 for the linkage between anomeric centers of a pyranose ring and a furanose ring are too high. In the present paper, ab initio calculations at the 4-21G level and MM3 were used to study the conformational energies and geometry of a sucrose analogue, tetrahydro-2-[(tetrahydro-2-furanyl)oxy]-2H-pyran. The range of energies of the observed structures was substantially reduced (to 2.4 kcal/mol) with the 4-21G calculations for the analogue despite an increase for the analogue (to 7.5 kcal/mol) based on new MM3 calculations. Besides the improved energy values, the 4-21G calculations also reproduced the observed variations in the endocyclic C-O bond lengths better than did MM3." @default.
• W1994489143 created "2016-06-24" @default.
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• W1994489143 date "1993-02-01" @default.
• W1994489143 modified "2023-09-23" @default.
• W1994489143 title "Overlapping anomeric effects in a sucrose analogue" @default.
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• W1994489143 doi "https://doi.org/10.1016/0008-6215(93)84202-h" @default.
• W1994489143 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/8458001" @default.
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