# Halogen Bond Structure and Dynamics from Molecular Simulations

**Authors:** Richard C. Remsing, Michael L. Klein  
**arXiv:** [1905.08879](https://arxiv.org/abs/1905.08879)  
**Date:** 2019-05-21  
**Summary page:** https://www.summarizepaper.com/en/paper/1905.08879v1/

## Key points

- Halogen bonding is a noncovalent interaction that has various applications such as drug design, supramolecular assembly, and catalysis.
- Richard C. Remsing and Michael L. Klein present a first-principles simulation-based approach for quantifying halogen bonds in molecular systems.
- The method allows for the quantification of the structure and dynamics of halogen bonds in condensed phases using solid and liquid molecular chlorine as prototypical examples with high concentrations of halogen bonds.
- The authors demonstrate how their approach can provide insights into the behavior of halogen bonds in condensed phases that were previously unknown.
- This research could lead to improved drug design, supramolecular assembly, and catalysis applications by providing a more comprehensive understanding of halogen bonding that could inform the development of classical empirical models with a consistent representation of halogen bonding.

## Summary

Halogen bonding, a noncovalent interaction, has become increasingly important in various applications such as drug design, supramolecular assembly, and catalysis. To address the limited understanding of halogen bonds in liquids and disordered phases, Richard C. Remsing and Michael L. Klein present a first-principles simulation-based approach for quantifying halogen bonds in molecular systems. Their method allows for the quantification of the structure and dynamics of halogen bonds in condensed phases using solid and liquid molecular chlorine as prototypical examples with high concentrations of halogen bonds. The authors demonstrate how their approach can provide insights into the behavior of halogen bonds in condensed phases that were previously unknown. This research could lead to improved drug design, supramolecular assembly, and catalysis applications by providing a more comprehensive understanding of halogen bonding that could inform the development of classical empirical models with a consistent representation of halogen bonding.