Related Experiment Video
Updated: Apr 12, 2026
06:44
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
69.8K
Structures, stability, and electronic properties of novel superalkali-halogen clusters
Ambrish Kumar Srivastava1, Neeraj Misra
1Department of Physics, University of Lucknow, Lucknow, 226007, Uttar Pradesh, India.
Journal of Molecular Modeling
|May 20, 2015
Summary
Novel superalkali-halogen clusters were computationally designed. These clusters exhibit unique electronic properties and high polarizability, suggesting potential as building blocks for new materials.
Area of Science:
- Computational chemistry
- Materials science
- Quantum chemistry
Background:
- Superalkali (SA) species are highly electropositive elements.
- Halogen atoms are reactive nonmetals.
- Understanding interactions between SA and halogens is key for novel material design.
Purpose of the Study:
- To computationally design and characterize novel superalkali-halogen (SA-X) clusters.
- To analyze the stability and electronic properties of these SA-X clusters.
- To explore their potential applications in materials science.
Main Methods:
- Computational design of SA-X clusters (FLi2, OLi3, NLi4 with F, Cl).
- Identification of ground state electronic structures.
- Analysis of cluster stability and electronic properties.
Main Results:
- Novel SA-X clusters were successfully designed.
- Electronic structures and stability were analyzed.
- SA-X clusters show high mean polarizabilities, significantly exceeding those of alkali halides.
- Clusters tend to dissociate into ionic fragments, unlike alkali halides.
Conclusions:
- SA-X clusters represent a new class of chemical species with unique properties.
- Their high polarizability makes them promising candidates for advanced materials.
- These clusters can serve as building blocks for novel materials, analogous to alkali halides.
Related Concept Videos
02:45Alkyl Halides
22.6K
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...
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...
22.6K
03:01Halogens
24.3K
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.
24.3K
02:38Electrophilic Addition to Alkynes: Halogenation
10.6K
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.
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.
10.6K
01:09Complexation Equilibria: Factors Influencing Stability of Complexes
987
In complexation reactions, metal cations are the electron pair acceptors, and the ligands are the electron pair donors. The stability of the metal complexes depends primarily on the complexing ability of the central metal ion and the nature of the ligands. Generally, the complexing ability of the metal ion depends on the size and charge of the ion. As the metal ion size increases, the stability of the metal complexes decreases, provided that the valency of the metal ion and the ligands remain...
987
01:22Mass Spectrometry: Alkyl Halide Fragmentation
1.7K
Chlorine isotopes exist as 35Cl and 37Cl in a 3:1 ratio, while bromine isotopes exist as 79Br and 81Br in a 1:1 ratio. The mass spectrum of alkyl halides typically produces two distinct molecular ion peaks, the molecular ion peak, [M], and the molecular ion plus two, [M + 2] peak. The relative heights of these two peaks are proportional to the isotopic abundance ratios of the halide. For example, 2‐chloropropane and 1‐bromopropane display two peaks with relative peak heights in a 3:1 and...
1.7K
02:46Halogenation of Alkenes
21.4K
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.
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.
21.4K