Molecular-orbital calculations, pyranose

To begin with, the emphasis will be laid on the straightforward utilisation of molecular-orbital calculations to an understanding of some physical and chemical properties of pyranoses. 

A united atom molecular mechanics parameter set for pyranoses has been developed from ab initio molecular orbital calculations and used to compute anomeric free energies for a series of simple monosaccharides in water. An empirical method has been employed to predict the magnitudes and signs of two-bond spin coupling constants in aldopyranosyl rings. Although designed... 

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