Majda Rahal-Sekkal

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Optimized geometries and total energies of some conformers of alpha- and beta-D-galactose have been calculated using the RHF/6-31G* ab initio method. Vibrational frequencies were computed at the 6-31G* level for the conformers that favor internal hydrogen bonding, in order to evaluate their enthalpies, entropies, Gibbs free energies, and then their(More)
Normal co-ordinate analysis has been realised in the crystalline state using a modified Urey-Bradley-Shimanouchi force field combined with an intermolecular potential energy function that includes van der Waals interactions, some electrostatic terms and an explicit hydrogen bond function. The vibrational spectra of the alpha-L-fucose molecule have been(More)
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