Abstract
GAMESS computational chemistry package is a freeware available on the web. It has been successfully applied for the structure elucidation of the commonly available D-glucose. In the current research, IR and Raman spectra of D-glucose were theoretically calculated by utilizing the density functional theory (DFT), combined with B3LYP/3-21G basic set. IR and Raman activities were estimated through the GAMESS computational package. Moreover, the NMR spectrum was also obtained through the Gaussian 09 package. Theoretically calculated and experimentally calculated results were compared using the B3LYP/3-21G level of theory. The results of both calculations were nearly the same. The optimization of structure with the various levels of theory and Basis sets was studied and the best results were obtained using B3LYP/3-21G, and these results agreed considerably with the experimental results. The current computational analysis may be useful to predict complex carbohydrate precursors and other carbohydrate molecules.
Highlights
Carbohydrates depict an exceptionally huge classification of compounds, characteristically of bio-related frameworks, which play a significant role in the various pathways essential for life
In Gaussian calculations, same parameters and basis sets were used with only a small change in B3LYP/6-31G
For NMR spectra, we calculated the D-glucose in the Gaussian software (Figure 6)
Summary
Carbohydrates depict an exceptionally huge classification of compounds, characteristically of bio-related frameworks, which play a significant role in the various pathways essential for life. The foremost type of sugar found in the blood is glucose (dextrose) It is considered as a major energy source for the body’s cells and it can be obtained through the process of glycolysis. Glucose is a kind of sugar that can be obtained from food The body utilizes it as an energy source and for maintaining life. Acids and chemicals act on it and separate it into minor pieces [8] This breakdown of food results in the discharge of glucose and it enters into the digestive organs for consumption. A large portion of cells in the body use glucose alongside amino acids and fats for vitality Regardless, it is considered as an essential wellspring of fuel for the cerebrum [10]. Glucose levels directly relate to the psychological processing of the emotionally charged material [16]
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