Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5418192 | Journal of Molecular Structure: THEOCHEM | 2008 | 7 Pages |
Abstract
The structural properties of the three open chain C4H8O4 sugars, i.e. two aldoses (erythrose and threose) and one ketose (erythrulose), have been investigated by DFT and ab initio calculations to get accurate structures and relative energies. The structure of all the conformers predicted within 10Â kJ/mol has been optimized at the B3LYP/6-311++G(d,p) level of the theory. Two types of intramolecular hydrogen bonds have been clearly identified. They are related to the hydroxyl and to the carbonyl oxygen atoms and are of weak and middle strength, respectively. The most stable structures have been optimized at the B3LYP/6-311++G(2df,p) and at the MP2/6-311++G(2df,p) levels of the theory in order to calculate accurate rotational parameters and dipole moment for their future detection in the microwave range in the gas phase. Their corresponding harmonic IR spectra have also been calculated and their fingerprint signature is discussed in the region of the OH stretching vibrations, of the torsion of the C-O bonds and of the deformation of the C-C skeleton.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Juan-Ramon Aviles-Moreno, Thérèse R. Huet,