A theoretical study of structural and spectral properties on [18F]FDG radiopharmaceutical

Fluorodeoxyglucose (more precisely 2-deoxy-2-fluoro-D-glucose or [18F]FDG for short) is a glucose analogue and is taken up by body cells that are high users of glucose such as brain and cancer cells. This nuclear medicine is a positron emitter radiopharmaceutical that is used for diagnostic applications by positron emission tomography (PET) scan. The present research work studies theoretically the structural and spectral properties, reactivity and stability of this radiopharmaceutical by quantum-mechanical (QM) computations. We use density functional theory (DFT) method for our computations. The molecular electrostatic potential (MEP), frontier molecular orbital (FMO) analysis and natural bond orbital (NBO) population analysis are used for discussion about reactivity and stability subjects of this nuclear medicine. Our computations showed this molecule is a stable structure and has not an ideal chair-form structure. We hope our deductions will give novel ideas about [18F]FDG medicine to other researchers.