Читать книгу Halogen Bonding in Solution - Группа авторов - Страница 28

While ESP is an effective tool for predicting and conceptualizing interactions, there are limitations. Obviously, contacts that are not primarily electrostatic in nature cannot be accurately predicted, such as those reliant on polarization or charge transfer. Furthermore, ESP maps are only for isolated molecules and therefore do not account for other nuances when two molecules come together. For example, ESP maps do not calculate changes in electron distribution resulting from polarization due to incoming molecules. Therefore, to more accurately predict the strength of a halogen bond, more involved computational techniques that factor additional variables should be considered.