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Related Concept Videos

Alkyl Halides02:45

Alkyl Halides

Structural Properties
Alkyl halides are halogen-substituted alkanes wherein one or more hydrogen atoms of an alkane is replaced by a halogen atom such as fluorine, chlorine, bromine, or iodine. The carbon atom in an alkyl halide is bonded to the halogen atom, which is sp3-hybridized and exhibits a tetrahedral shape.
Unlike alkyl halides, compounds in which a halogen atom is bonded to an sp2 -hybridized carbon atom of a carbon-carbon double bond (C=C) are called vinyl halides. Whereas aryl...
Electrophilic Addition to Alkynes: Halogenation02:38

Electrophilic Addition to Alkynes: Halogenation

Introduction
Halogenation is another class of electrophilic addition reactions where a halogen molecule gets added across a π bond. In alkynes, the presence of two π bonds allows for the addition of two equivalents of halogens (bromine or chlorine). The addition of the first halogen molecule forms a trans-dihaloalkene as the major product and the cis isomer as the minor product. Subsequent addition of the second equivalent yields the tetrahalide.
Valence Bond Theory02:45

Valence Bond Theory

Overview of Valence Bond Theory
Valence Bond Theory02:42

Valence Bond Theory

Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
Intermolecular Forces03:13

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...
Intermolecular Forces03:13

Intermolecular Forces

Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen bonds, and dispersion...

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Related Experiment Video

Updated: May 24, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

Mutual influence between halogen bonds and cation-π interactions: a theoretical study.

Yunxiang Lu1, Yingtao Liu, Haiying Li

  • 1Key Laboratory for Advanced Materials and Department of Chemistry, East China University of Science and Technology, Shanghai 200237, China. yxlu@ecust.edu.cn

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|March 15, 2012
PubMed
Summary

This study explores the combined effects of halogen bonds and cation-π interactions using advanced computational methods. Findings reveal how charge transfer direction influences energetic outcomes in coexisting interactions.

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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

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Last Updated: May 24, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
06:44

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
06:35

Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

Published on: February 15, 2016

Area of Science:

  • Computational Chemistry
  • Supramolecular Chemistry
  • Chemical Physics

Background:

  • Halogen bonds and cation-π interactions are crucial non-covalent forces in molecular recognition.
  • Understanding their interplay is essential for designing functional materials and predicting chemical reactivity.

Purpose of the Study:

  • To investigate the synergistic and antagonistic effects when halogen bonds and cation-π interactions coexist in molecular complexes.
  • To elucidate the role of charge transfer direction in modulating the energetics of these combined interactions.

Main Methods:

  • Ab initio calculations at the MP2 (Møller–Plesset perturbation theory) level of theory were employed.
  • Quantum Theory of Atoms in Molecules (QTAIM) was utilized for detailed interaction characterization.
  • Analysis of structural, energetic, and charge-transfer properties was performed.
  • Experimental validation was sought using data from the Cambridge Structural Database.

Main Results:

  • Distinct energetic effects were observed depending on the relative orientation and charge transfer of the two interactions.
  • The direction of charge transfer significantly influences the overall stability and properties of the complexes.
  • QTAIM analysis provided insights into electron density redistribution and interaction strengths at critical points.
  • Experimental data confirmed the simultaneous occurrence of halogen bonds and cation-π interactions in real systems.

Conclusions:

  • The interplay between halogen bonds and cation-π interactions is complex and highly dependent on geometric and electronic factors.
  • Computational modeling combined with QTAIM offers a powerful approach to dissecting these non-covalent interactions.
  • The findings contribute to a deeper understanding of molecular assembly and non-covalent bonding principles.