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Related Concept Videos

Aromatic Hydrocarbon Cations: Structural Overview01:18

Aromatic Hydrocarbon Cations: Structural Overview

Cycloheptatriene is a neutral monocyclic unsaturated hydrocarbon that consists of an odd number of carbon atoms and an intervening sp3 carbon in the ring. The three double bonds in the ring correspond to 6 π electrons, which is a Huckel number, and therefore satisfies the criteria of 4n + 2 π electrons. However, the intervening sp3 carbon disrupts the continuous overlap of p orbitals. As a result, cycloheptatriene is not aromatic.
Removing one hydrogen from the intervening CH2 group with both...
Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).
Five-Membered Heterocyclic Aromatic Compounds: Overview01:13

Five-Membered Heterocyclic Aromatic Compounds: Overview

Heterocyclic aromatic compounds are cyclic compounds that are aromatic and have one or more heteroatoms—atoms other than carbon, in the ring. Depending upon the number of atoms present in the ring, they can be either five or six-membered. Examples of five-membered heterocyclic aromatic compounds include pyrrole, furan, thiophene, and imidazole. Pyrrole consists of one nitrogen atom having one lone pair of electrons. Furan and thiophene have one oxygen and one sulfur heteroatom, respectively.
Aromatic Hydrocarbon Anions: Structural Overview01:18

Aromatic Hydrocarbon Anions: Structural Overview

Neutral hydrocarbons like cyclopentadiene with an odd number of carbon atoms and one intervening CH2 group in the ring are not aromatic. Cyclopentadiene with 4 π electrons does not satisfy the 4n + 2 π electron rule. Additionally, the intervening CH2 group is sp3 hybridized and lacks a vacant p orbital, thereby interrupting the overlap of p orbitals in a continuous manner and preventing the delocalization of π electrons throughout the ring.
Due to the absence of continuous overlap of p...
Hybridization of Atomic Orbitals II03:35

Hybridization of Atomic Orbitals II

sp3d and sp3d 2 Hybridization
π Molecular Orbitals of 1,3-Butadiene01:24

π Molecular Orbitals of 1,3-Butadiene

Conjugated dienes have lower heats of hydrogenation than cumulated and isolated dienes, making them more stable. The enhanced stabilization of conjugated systems can be understood from their π molecular orbitals.
The simplest conjugated diene is 1,3-butadiene: a four-carbon system where each carbon is sp2-hybridized and has an unhybridized p orbital that contains an unpaired electron. According to molecular orbital theory, atomic orbitals combine to form molecular orbitals such that the number...

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Supercritical Nitrogen Processing for the Purification of Reactive Porous Materials
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Published on: May 15, 2015

A three-dimensional aromatic B6Li8 complex as a high capacity hydrogen storage material.

Truong Ba Tai1, Minh Tho Nguyen

  • 1Department of Chemistry, University of Leuven, Celestijnenlaan 200F, Leuven, Belgium.

Chemical Communications (Cambridge, England)
|December 19, 2012
PubMed
Summary

The B(6)Li(8) cluster is a stable, aromatic 3D complex. This boron-lithium compound shows potential as a hydrogen storage material, offering a high theoretical gravimetric density of 24%.

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Published on: December 6, 2021

Area of Science:

  • * Inorganic Chemistry
  • * Materials Science
  • * Theoretical Chemistry

Background:

  • * Boron-lithium clusters represent a novel class of complex structures.
  • * Understanding their stability and bonding is crucial for potential applications.
  • * Existing models may not fully capture the nuances of B-Li interactions.

Purpose of the Study:

  • * To investigate the structural, electronic, and stability properties of the B(6)Li(8) cluster.
  • * To elucidate the mechanism of chemical bonding between boron and lithium in this complex.
  • * To evaluate the potential of B(6)Li(8) as a material for hydrogen storage.

Main Methods:

  • * Computational modeling and quantum chemical calculations were employed.
  • * Wade's rule and aromaticity principles were used for stability analysis.
  • * Theoretical hydrogen storage capacity was calculated.

Main Results:

  • * The B(6)Li(8) cluster exhibits high symmetry and stability.
  • * A novel B-Li chemical bonding mechanism was proposed.
  • * A theoretical gravimetric hydrogen storage density of 24% was predicted for B(6)Li(8).

Conclusions:

  • * The B(6)Li(8) cluster is a stable, aromatic 3D complex.
  • * The proposed bonding mechanism offers new insights into boron-lithium chemistry.
  • * B(6)Li(8) is a promising candidate for high-capacity hydrogen storage applications.