Halogen Bonding in Supramolecular Chemistry

Lydia C. Gilday, Sean W. Robinson, Timothy Barendt, Matthew J. Langton, Benjamin R. Mullaney, Paul D. Beer*

*Corresponding author for this work

Research output: Contribution to journalReview articlepeer-review

727 Citations (Scopus)


A study is conducted to investigate halogen bonding in supramolecular chemistry. The study gives an overview of how computational methods have been applied to understand the nature of halogen bonding (XB) interactions, starting with quantum mechanics (QM) and moving on to methods based on classical force fields. QM is used to study weak intermolecular interactions as the characteristics of the noncovalently bonded system can be difficult to separate from other effects in condensed phases. Extensive investigations also reveal that halogen atoms are among the more electronegative elements, and covalently bonded halogens are usually considered to be electron rich.

Original languageEnglish
Pages (from-to)7118-7195
Number of pages78
JournalChemical Reviews
Issue number15
Early online date13 Jul 2015
Publication statusPublished - 12 Aug 2015

ASJC Scopus subject areas

  • General Chemistry


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