An exploratory conformational analysis of d and l β-6-deoxyglucose. An ab initio and DFT approach

6-Deoxyglucose is not only a model compound for glucose, but it is also a hexokinase inhibitor. The molecule may be 1C4 and 4C1 ring structures. It occurs on α and β isomers, each having assigned 81 MDCA-predicted nomenclature to the conformations. An exploratory ab initio conformational analysis was undertaken on β-6-deoxyglucose at each of the RHF/3-21G, RHF/6-31G(d) and B3LYP/6031G(d) levels of theory. Apart from the anomeric hydroxyl group, …