Читать книгу Halogen Bonding in Solution - Группа авторов - Страница 32

With decomposition analysis of intermolecular forces, contributions of electrostatics, induction or polarization, dispersion, and exchange repulsion are quantified. Decomposition of the halogen bond has allowed researchers to obtain a more complete view of the halogen bond. Symmetry‐adapted perturbation theory (SAPT) [156] and the density functional theory version (DFT–SAPT) [157] are used to describe the bonding components of the halogen bond. Total decomposition of the H₃CBr⋯NH₃ and F₃CBr⋯NH₃ halogen bond adducts (Figure 1.16) reveals notable differences between the two [153]. Specifically, the CH₃ derivative was largely driven by inductive and dispersive forces, whereas the inclusion of CF₃ groups led to a significantly larger electrostatic contribution.