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Theoretical analysis of hydrogen bonds in carbohydrate crystals

✍ Scribed by V.N. Gritsan; V.P. Panov; V.G. Kachur

Book ID
102992207
Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
704 KB
Volume
112
Category
Article
ISSN
0008-6215

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✦ Synopsis

The rotational states of hydroxyl groups and the structure of hydrogen bonds in crystals of cc-D-glucopyranose, j?-D-glucopyranose, a-r>-galactopyranose, P-Dgalactopyranose, methyl a-D-altropyranoside,and methyl j?-D-galactopyranoside are predicted by using the atom-atom potential method. Good agreement is observed between theoretical and neutron-diffraction data on the geometry of the hydrogen bond.

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## Abstract In the spirit of the work of Blaise et al. [J Chem Phys, 2005, 122, 64306], we have extended their quantum theoretical approach by accounting for the intrinsic anharmonicity of the slow frequency mode, which is described by a Morse potential to reproduce the polarized infrared line shap