Analysis of the structure and vibrational spectra of glucose and fructose
AUTOR(ES)
Ibrahim, Medhat, Alaam, Moussa, El-Haes, Hanan, Jalbout, Abraham F., Leon, Aned de
FONTE
Eclética Química
DATA DE PUBLICAÇÃO
2006
RESUMO
Molecular modelling using semiempirical methods AM1, PM3, PM5 and, MINDO as well as the Density Functional Theory method BLYP/DZVP respectively were used to calculate the structure and vibrational spectra of d-glucose and d-fructose in their open chain, alpha-anomer and beta-anomer monohydrate forms. The calculated data show that both molecules are not linear; ground state and the number for the point-group C is equal to 1. Generally, the results indicate that there are similarities in bond lengths and vibrational modes of both molecules. It is concluded that DFT could be used to study both the structural and vibrational spectra of glucose and fructose.
Documentos Relacionados
- Comparative vibrational spectra of pilosine and epiisopilosine crystals
- Vibrational spectra of pilocarpine hydrochloride crystals
- Theoretical prediction of the vibrational spectra of group IB trimers
- Theoretical prediction of the vibrational spectra of group IB trimers
- Vibrational equilibration in absorption difference spectra of chlorophyll a.
