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Halogenation of Alkenes02:46

Halogenation of Alkenes

18.3K
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.
18.3K
ortho–para-Directing Deactivators: Halogens01:24

ortho–para-Directing Deactivators: Halogens

6.5K
Halogens are ortho–para directors. They are more electronegative than carbon. Therefore, as ring substituents, they can withdraw electrons through the inductive effect and deactivate the aromatic ring towards electrophilic substitution. Halogens also have an electron-donating resonance effect on the ring, which influences the orientation of the incoming electrophile. If an electrophile attacks at the ortho or the para position, the halogen donates electrons and stabilizes the intermediate...
6.5K
Electrophilic 1,2- and 1,4-Addition of X2 to 1,3-Butadiene01:14

Electrophilic 1,2- and 1,4-Addition of X2 to 1,3-Butadiene

3.3K
Electrophilic addition of halogens to alkenes proceeds via a cyclic halonium ion to form a 1,2-dihalide or a vicinal dihalide.
3.3K
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

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sp3d and sp3d 2 Hybridization
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Hybridization of Atomic Orbitals I03:24

Hybridization of Atomic Orbitals I

65.0K
The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
65.0K
VSEPR Theory and the Effect of Lone Pairs04:01

VSEPR Theory and the Effect of Lone Pairs

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Effect of Lone Pairs of Electrons on Molecule Geometry
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Low Pressure Vapor-assisted Solution Process for Tunable Band Gap Pinhole-free Methylammonium Lead Halide Perovskite Films
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Data-Guided Spacer Designing in Dion-Jacobson Phase Halide Perovskites: Boosting Optoelectronics through

Aashutosh Soni1, Pabitra Kumar Nayak1, Dibyajyoti Ghosh1,2

  • 1Department of Chemistry, Indian Institute of Technology, Delhi, Hauz Khas, New Delhi 110016, India.

Nano Letters
|October 27, 2025
PubMed
Summary

Optimizing layered halide perovskites (LHPs) for optoelectronics is advanced by understanding how spacer cations influence structure. Halogenated spacers improve packing and rigidity, suppressing recombination and extending carrier lifetimes.

Keywords:
Carrier DynamicsHalogen−Halogen InteractionsLayered Halide PerovskiteMachine LearningPacking FractionStructure−Property Correlation

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

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Dion-Jacobson (DJ) phase layered halide perovskites (LHPs) show promise for advanced optoelectronic devices.
  • Optimization is hindered by a poor understanding of how spacer cations affect structure-property relationships.

Purpose of the Study:

  • To uncover molecular design principles for lead iodide-based LHPs.
  • To establish halogen-mediated noncovalent interactions as a design strategy for LHPs.

Main Methods:

  • Integration of atomistic simulations and interpretable machine learning.
  • Data-driven correlation analyses and nonadiabatic molecular dynamics simulations.
  • Application of SHapley Additive exPlanations (SHAP) for descriptor identification.

Main Results:

  • Halogen-functionalized aromatic spacers enhance packing efficiency, increasing lattice rigidity and suppressing electron-phonon coupling.
  • Bromination stoichiometry precisely controls interspacer and spacer-inorganic noncovalent interactions.
  • Rigid LHP architectures suppress nonradiative recombination, extending carrier lifetimes by weakening couplings and stabilizing bandgaps.

Conclusions:

  • Chemically intuitive design principles for optimizing LHPs based on halogen-mediated noncovalent interactions are established.
  • Key heterointerfacial descriptors governing bandgap fluctuations and transition probabilities were identified.
  • This work provides a pathway for designing high-performance LHPs for optoelectronics.