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Halogenation of Alkenes

Halogenation of Alkenes

Halogenation is the addition of chlorine or bromine across the double bond in an alkene to yield a vicinal dihalide. The reaction occurs in the presence of inert and non-nucleophilic solvents, such as methylene chloride, chloroform, or carbon tetrachloride.
Consider the bromination of cyclopentene. Molecular bromine is polarized in the proximity of the π electrons of cyclopentene. An electrophilic bromine atom adds across the double bond, forming a cyclic bromonium ion intermediate.

Valence Bond Theory

Valence Bond Theory

Overview of Valence Bond Theory

Valence Bond Theory

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...

Alkyl Halides

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...

Halogens

Halogens

Group 17 elements, known as halogens, are nonmetals. At room temperature, fluorine and chlorine are gases, bromine is a liquid, and iodine a solid. Astatine is a highly unstable radioactive element, so currently, most of its properties are unknown due to its short half-life. Tennessine is a synthetic element also predicted to be in this group.

Radical Halogenation: Thermodynamics

Radical Halogenation: Thermodynamics

The thermodynamic favorability of a reaction is determined by the change in Gibbs free energy (ΔG). ΔG has two components- enthalpy (ΔH) and entropy (ΔS). The entropy component is negligible for alkane halogenation because the number of reactants and product molecules are equal. In this case, the ΔG is governed only by the enthalpy component. The most crucial factor that determines ΔH is the strength of the bonds. ΔH can be determined by comparing the energy...

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Related Experiment Video

Updated: Dec 20, 2025

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

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

Published on: March 24, 2018

Interaction Nature and Computational Methods for Halogen Bonding: A Perspective.

Zhengdan Zhu^1,2, Zhijian Xu^1,2, Weiliang Zhu^1,2,3

¹CAS Key Laboratory of Receptor Research, Drug Discovery and Design Center, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.

Journal of Chemical Information and Modeling

|May 27, 2020

Summary

This summary is machine-generated.

This perspective reviews computational methods for understanding halogen bonds, crucial for drug design and materials science. It evaluates quantum mechanical and other approaches for accurate modeling of these interactions.

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Last Updated: Dec 20, 2025

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

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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Published on: April 8, 2020

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

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Published on: February 15, 2016

Area of Science:

Computational Chemistry
Supramolecular Chemistry

Background:

Halogen bonds are vital noncovalent interactions in drug design, crystal engineering, and materials science.
Accurate theoretical descriptions and computational methods are essential for advancing halogen bond applications.

Purpose of the Study:

To review recent investigations into the nature of halogen bonding.
To discuss the development and application of computational methods for describing halogen bonds.

Main Methods:

Review of quantum mechanical (QM), molecular mechanical (MM), and empirical scoring function methods.
Evaluation of DFT-D4 and xTB methods for halogen bond description.

Main Results:

Discussion of achievements of various computational methods in modeling halogen bonds.
Assessment of the performance of QM and semiempirical QM methods.

Conclusions:

Computational tools and methods provide valuable insights into halogen bonding.
This review offers a reference for applying halogen bonds in high-throughput virtual screening and rational drug design.