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Alcohols, ethers, carbohydrates, and related compounds. IV. carbohydrates by Jenn-Huei Lii; Kuo-Hsiang Chen; Norman L. Allinger is a Chemistry article available to read on EtoBox.

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## Abstract __Ab initio__ calculations [B3LYP/6‐311++G(2d,2p)] have been carried out on 84 conformations of 12 different sugars (hexoses), in both pyranose and furanose forms, with the idea of generating a data base for carbohydrate structural energies that may be used for developing the predictive value of molecular mechanics calculations for carbohydrates. The average value for the apparent gas phase anomeric effect for a series of 31 pairs of pyranose conformations was found to be 1.83 kcal/mol (vs. 2.67 kcal/mol with a smaller basis set used in earlier calculations). In developing MM4 to reproduce these data, it was necessary first to have good energies for simple alcohols and ethers, together with an adequate treatment of hydrogen bonding, and then to include the anomeric effect, and the ethylene glycol type system, as was previously recognized. It was also found that the so‐called delta‐2 effect, long recognized in carbohydrates, must be explicitly included, in order to obtain acceptable results. When a force field that included all of these items as developed from the small molecules based on the MM4 hydrocarbon force field was applied without any parameter adjustment to the

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Author

Jenn-Huei Lii; Kuo-Hsiang Chen; Norman L. Allinger

Publisher

John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)

Published

2003

Language

EN

Field

Chemistry (Physical Sciences)