Keywords
D-glucose
D-fructose
alpha-anomer
semiempirical calculations
density functional theory
How to Cite
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-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.
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