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Related Concept Videos

π Molecular Orbitals of the Allyl Cation and Anion01:18

π Molecular Orbitals of the Allyl Cation and Anion

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An allyl group is a three-carbon conjugated system where the sp³-hybridized allylic carbon is bonded to a CH=CH2 group via a single bond. Allyl anions can be obtained by treating propene with a strong base that can deprotonate methyl groups. Allyl cations are formed as intermediates during substitution reactions involving allylic halides. In both cases, the hybridization of the allylic carbon changes from sp3 to sp2, giving rise to a carbon chain with three sp2-hybridized carbons, each with...
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Alkali Metals03:06

Alkali Metals

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Group 1 elements are soft and shiny metallic solids. They are malleable, ductile, and good conductors of heat and electricity. The melting points of the alkali metals are unusually low for metals and decrease going down the group, while the density increases going down the group with the exception of potassium (Table 1).
Table 1: Properties of the alkali metals
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Molecular Orbital Theory II03:51

Molecular Orbital Theory II

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Molecular Orbital Energy Diagrams
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π Molecular Orbitals of the Allyl Radical01:27

π Molecular Orbitals of the Allyl Radical

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Allyl radicals are three-carbon conjugated systems. They are readily formed as intermediates in halogenation reactions of alkenes involving the addition of halogen to the allylic carbon instead of the double bond. As seen in allyl cations and anions, each of the three sp2-hybridized carbon atoms in allyl radicals has an unhybridized p orbital. These orbitals combine to give three π molecular orbitals.
The allyl systems have identical molecular orbitals but differ in the number of π electrons....
4.8K
Atomic Orbitals02:44

Atomic Orbitals

47.3K
An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
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Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

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Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
31.8K

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Updated: Mar 29, 2026

Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures
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Al5O4: A Superatom with Potential for New Materials Design.

Ujjal Das1, Krishnan Raghavachari1

  • 1Department of Chemistry, Indiana University, Bloomington, Indiana 47405.

Journal of Chemical Theory and Computation
|December 2, 2015
PubMed
Summary

The stable Al5O4 cluster acts as a superatom, forming ionic salts with metals. These salts can build new materials, including 3D networks resembling zeolites for potential molecular sieve applications.

Area of Science:

  • * Materials Science
  • * Computational Chemistry
  • * Solid-State Chemistry

Background:

  • * The Al5O4(-) cluster exhibits unusual stability due to its unique electronic structure, differing from conventional aluminum oxides.
  • * This cluster possesses a high electron affinity, comparable to halogens, enabling it to form stable anions.

Purpose of the Study:

  • * To investigate the formation and properties of binary salts (Al5O4M) derived from the Al5O4(-) cluster and electropositive metals.
  • * To explore the potential of Al5O4M as a building block for novel solid-state materials and extended networks.

Main Methods:

  • * Density Functional Theory (DFT) calculations were employed to study the electronic and geometric structures of the Al5O4 cluster and its salts.
  • * Structural analysis of monomeric, dimeric, and trimeric Al5O4M units to understand metal-cluster binding preferences.

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  • * Computational design and characterization of 1D, 2D, and 3D extended networks based on Al5O4M building blocks.

    • Main Results:

    • * The Al5O4(-) cluster retains its structure and electronic integrity when forming binary salts (Al5O4M) with alkali metals, behaving like a superatom.
    • * Metal-atom coordination preference shifts from oxygen to terminal aluminum atoms in larger aggregates due to electronic distribution in the highest occupied molecular orbitals.
    • * Novel 1D, 2D, and 3D extended networks were designed, with the 3D structure analogous to zeolites.

    Conclusions:

    • * Al5O4M compounds represent a new class of ionic materials with superatomic anions.
    • * The ability to form extended networks, particularly zeolite-like 3D structures, suggests potential applications in areas such as molecular sieving.