# Halogen Bond Structure and Dynamics from Molecular Simulations

## TL;DR

This paper introduces a first-principles simulation method to analyze the structure and dynamics of halogen bonds in liquids and solids, addressing limitations of previous electronic structure approaches.

## Contribution

It presents a novel simulation-based approach rooted in nuclei-electron correlations to quantify halogen bonds in condensed phases.

## Key findings

- Successfully applied to molecular chlorine in solid and liquid states.
- Provides detailed insights into halogen bond structure and dynamics.
- Suggests pathways for developing improved empirical models.

## Abstract

Halogen bonding has emerged as an important noncovalent interaction in a myriad of applications, including drug design, supramolecular assembly, and catalysis. Current understanding of the halogen bond is informed by electronic structure calculations on isolated molecules and/or crystal structures that are not readily transferable to liquids and disordered phases. To address this issue, we present a first-principles simulation-based approach for quantifying halogen bonds in molecular systems rooted in an understanding of nuclei-nuclei and electron-nuclei spatial correlations. We then demonstrate how this approach can be used to quantify 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. We close with a discussion of how the knowledge generated by our first-principles approach may inform the development of classical empirical models, with a consistent representation of halogen bonding.