Characterization via Charges

Abstract

Partial atomic charges provide information about the distribution of electron density within a molecule. Specifically, they reflect the amount of electron density attributed to individual atoms. Information about partial atomic charges is therefore very useful, because it provides us with a clue to the chemical behavior and reactivity of the molecule. For example, the strongly positively or negatively charged parts of the molecule tend to became reaction centers. In this chapter, we introduce several charge calculation approaches, methods for charge visualization and formats for storing charge information. Afterwards, we provide examples and exercises focused on the application of partial atomic charges. In the examples and exercises, we employ ACC (AtomicChargeCalculator), a web service for the fast and interactive calculation of atomic charges.