A Simple Model for Halogen Bond Interaction Energies

The Halogen Bond

The halogen bond occurs when there is evidence of a net attractive interaction between an electrophilic region associated with a halogen atom in a molecular entity and a nucleophilic region in another, or the same, molecular entity. In this fairly extensive review, after a brief history of the interaction, we will provide the reader with a snapshot of where the research on the halogen bond is n...

Simple model of stacking-fault energies.

Bond dissociation energies

The bond dissociation energy (enthalpy) is also referred to as bond disruption energy, bond energy, bond strength, or binding energy (abbreviation: BDE, BE, or D) . It is defined as the standard enthalpy change of the following fission: R−X → R + X . The BDE, denoted by Do(R−X), is usually derived by the thermochemical equation, Do(R−X) = ∆fH o(R) + ∆fH o(X) – ∆fH o(RX) . The enthalpy of format...

A Catenane Assembled through a Single Charge-Assisted Halogen Bond**

Interlocked molecules have captured chemists imagination owing to their nontrivial topology and the promise of their potential nanotechnological uses as molecular machines and in chemical sensor applications. The synthesis of such sophisticated architectures is a challenge, and as a consequence this has necessitated the implementation of imaginative cation, anion, and neutral templation methodo...

Evidence for Halogen Bond Covalency in Acyclic and Interlocked Halogen-Bonding Receptor Anion Recognition

The synthesis and anion binding properties of novel halogen-bonding (XB) bis-iodotriazole-pyridinium-containing acyclic and [2]catenane anion host systems are described. The XB acyclic receptor displays selectivity for acetate over halides with enhanced anion recognition properties compared to the analogous hydrogen-bonding (HB) acyclic receptor. A reversal in halide selectivity is observed in ...