A new electrostatic descriptor — The orbital electrostatic energy

The widely applied descriptors for ion-π interactions are the quadrupole moment, electrostatic potential and the polarizability of the π systems. These models treat ions as point charges, leading to the lack of information from the ions, which can be especially problematic for the multi-shaped ions. Here, Xu’s group proposes a new descriptor-the orbital electrostatic energy (OEE), which describes the electrostatic properties of both ions and π systems in detail via electron density distributions on orbitals.