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Related Concept Videos

NMR Spectroscopy of Benzene Derivatives01:37

NMR Spectroscopy of Benzene Derivatives

10.3K
Simple unsubstituted benzene has six aromatic protons, all chemically equivalent. Therefore, benzene exhibits only a singlet peak at δ 7.3 ppm in the 1H NMR spectrum. The observed shift is far downfield because the aromatic ring current strongly deshields the protons. Any substitution on the benzene ring makes the aromatic protons nonequivalent, and the protons split each other. The peak is, therefore, no longer a singlet and the splitting pattern and their associated coupling...
10.3K
Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

11.4K
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).
11.4K
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.7K
A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied...
1.7K
Electrophilic Aromatic Substitution: Chlorination and Bromination of Benzene01:15

Electrophilic Aromatic Substitution: Chlorination and Bromination of Benzene

9.3K
Chlorination and bromination are important classes of electrophilic aromatic substitutions, where benzene reacts with chlorine or bromine in the presence of a Lewis acid catalyst to give halogenated substitution products. A Lewis acid such as aluminium chloride or ferric chloride catalyzes the chlorination, and ferric bromide catalyzes the bromination reactions. During the bromination of alkenes, bromine polarizes and becomes electrophilic. However, in the bromination of benzene, the bromine...
9.3K
Structure of Benzene: Kekulé Model01:07

Structure of Benzene: Kekulé Model

9.1K
In 1865, August Kekule suggested the structure of benzene according to the structural theory of organic chemistry based on the three assertions—formula of benzene is C6H6, all the hydrogens of benzene are equivalent, and each carbon must have four bonds due to its tetravalency.
He proposed that benzene has a cyclic structure of six carbon atoms attached to one hydrogen atom each, with three alternating pi bonds.
9.1K
π Molecular Orbitals of 1,3-Butadiene01:24

π Molecular Orbitals of 1,3-Butadiene

8.6K
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...
8.6K

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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
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1,3,5-Tris(4-bromophenyl)benzene prenucleation clusters from metadynamics.

Matteo Salvalaglio1, Federico Giberti2, Michele Parrinello2

  • 1Institute of Process Engineering, ETH Zurich, Switzerland.

Acta Crystallographica. Section C, Structural Chemistry
|February 11, 2014
PubMed
Summary

This study simulates 1,3,5-tris(4-bromophenyl)benzene (3BrY) cluster formation, revealing aromatic core interactions drive nucleation. These interactions create dimers and trimers in crystal-like arrangements within prenucleation clusters.

Keywords:
1,3,5-tris(4-bromophenyl)benzene3BrYclusterscomputational materials discoverymetadynamicsnucleationthermal expansion coefficient

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Area of Science:

  • Supramolecular Chemistry
  • Materials Science
  • Computational Chemistry

Background:

  • Experimental studies indicate 1,3,5-tris(4-bromophenyl)benzene (3BrY) nucleation follows a two-step mechanism.
  • Understanding prenucleation cluster structure is crucial for controlling crystallization processes.

Purpose of the Study:

  • To simulate the formation of 3BrY clusters from water and methanol solutions.
  • To investigate the local structure of 3BrY molecules within these clusters.
  • To compare the cluster structure with known crystalline forms of 3BrY.

Main Methods:

  • Metadynamics simulations were employed to model cluster formation.
  • Parrinello-Rahaman molecular dynamics simulations were used to obtain high-pressure crystal packing.
  • Structural analysis focused on the interactions between aromatic cores of 3BrY molecules.

Main Results:

  • Aromatic core interactions were identified as the primary supramolecular motif in both clusters and crystalline states.
  • Prenucleation clusters exhibit local arrangements of dimers and trimers resembling crystal-like configurations.
  • Simulations provide insights into the initial stages of 3BrY crystallization.

Conclusions:

  • The study elucidates the role of aromatic interactions in the early stages of 3BrY nucleation.
  • Observed crystal-like arrangements in clusters support the two-step nucleation mechanism.
  • Computational simulations offer a valuable approach to understanding molecular self-assembly.