Analysis of the structure and vibrational spectra of glucose and fructose

Abstract

Molecular modelling using semiempirical methods AM1, PM3, PM5 and, MINDO as wellas the Density Functional Theory method BLYP/DZVP respectively were used to calculate the struc-ture and vibrational spectra of d-glucose and d-fructose in their open chain, α-anomer and β-anomermonohydrate forms. The calculated data show that both molecules are not linear; ground state and thenumber for the point-group C is equal to 1. Generally, the results indicate that there are similarities inbond lengths and vibrational modes of both molecules. It is concluded that DFT could be used to studyboth the structural and vibrational spectra of glucose and fructose.