Quantum Chemical Topology Approach for Dissecting Chemical Structure and Reactivity

Abstract

Chemical structure and bonding are key features and concepts in chemical systems which are used in deriving structure–property relationships, and hence in predicting physical and chemical properties of compounds. Even though the contemporary high standards in determination using theoretical methods and experimental techniques, questions of chemical bonds as well as their evolution along a reaction pathway are still highly controversial. We present a conceptionally approach to dissect chemical structure and reactivity (bond formation and breaking processes) in the nucleation and formation of Ag on AgVO3 provoked in this crystal by the electron-beam irradiation, and glycolic acid decomposition using concepts from quantum chemical topology. The electronic activity that drives the structure and the molecular mechanism of the reaction was identified, fully characterized, and associated with specific chemical events, bond forming/breaking processes.