Vibrational molecular force field of model compounds with biological interest VI—harmonic dynamic of methyl α-D-mannoside in the crystalline state
Article first published online: 14 APR 2005
Copyright © 1995 John Wiley & Sons Ltd.
Journal of Raman Spectroscopy
Volume 26, Issue 3, pages 223–231, March 1995
How to Cite
Kouach-Alix, I., Dauchez, M., Sekkal, M. and Vergoten, G. (1995), Vibrational molecular force field of model compounds with biological interest VI—harmonic dynamic of methyl α-D-mannoside in the crystalline state. J. Raman Spectrosc., 26: 223–231. doi: 10.1002/jrs.1250260304
- Issue published online: 14 APR 2005
- Article first published online: 14 APR 2005
- Manuscript Accepted: 17 JUL 1994
- Manuscript Received: 17 JAN 1994
A Urey—Bradley—Shimanouchi modified force field was used to establish a set of parameters for the potential energy function of methyl α-D-mannopyranoside, which is contained in the glycan part of glycoproteins. This force field was combined with an intermolecular potential energy function which includes Van der Waals interactions, electrostatic terms and an explicit hydrogen bond function. Raman and IR spectra of methyl α-D-mannopyranoside are presented. Good agreement was obtained between the observed and calculated vibration wavenumbers. The assignments of the observed vibration bands are compared with those in previous studies.