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Halogen Bond Structure and Dynamics from Molecular Simulations.

Richard C Remsing1, Michael L Klein1

  • 1Institute for Computational Molecular Science and Department of Chemistry , Temple University , Philadelphia , Pennsylvania 19122 , United States.

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|July 4, 2019
PubMed
Summary
This summary is machine-generated.

This study introduces a novel first-principles simulation method to quantify halogen bonds in condensed phases. This approach enhances understanding of halogen bonding dynamics in liquids and solids, informing future model development.

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Area of Science:

  • Chemistry
  • Computational Chemistry
  • Materials Science

Background:

  • Halogen bonding is crucial in drug design, supramolecular assembly, and catalysis.
  • Current understanding relies on isolated molecules or crystal structures, limiting applicability to liquids and disordered phases.

Purpose of the Study:

  • To develop a first-principles simulation-based approach for quantifying halogen bonds in condensed phases.
  • To address limitations in current halogen bond understanding for liquids and disordered systems.

Main Methods:

  • Utilizing a first-principles simulation-based approach.
  • Analyzing nuclei-nuclei and electron-nuclei spatial correlations.
  • Applying the method to solid and liquid molecular chlorine.

Main Results:

  • Successfully quantified halogen bond structure and dynamics in condensed phases.
  • Demonstrated the approach's efficacy using molecular chlorine as a model system.
  • Provided insights into halogen bonding in high-concentration environments.

Conclusions:

  • The developed first-principles approach offers a robust method for studying halogen bonds in condensed phases.
  • Findings can guide the development of improved classical empirical models for halogen bonding.
  • Advances understanding of halogen bonding in complex molecular systems.