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.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.