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Related Concept Videos

Structure of Benzene: Molecular Orbital Model01:18

Structure of Benzene: Molecular Orbital Model

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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).
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NMR Spectroscopy of Benzene Derivatives01:37

NMR Spectroscopy of Benzene Derivatives

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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...
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Structure of Benzene: Kekulé Model01:07

Structure of Benzene: Kekulé Model

9.2K
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.
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Directing and Steric Effects in Disubstituted Benzene Derivatives01:18

Directing and Steric Effects in Disubstituted Benzene Derivatives

3.2K
When disubstituted benzenes undergo electrophilic substitution, the product distribution depends on the directing effect of both substituents. When the directing effects of both substituents reinforce each other, a single product is obtained. For example, bromination of p-nitrotoluene occurs ortho to the methyl group and meta to the nitro group, which is the same position, resulting in a single product. However, if the directing effects of the two groups oppose each other, the...
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π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds01:14

π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds

1.7K
In aromatic compounds, such as benzene, the circulation of (4n + 2) π-electrons sets up a diamagnetic or diatropic ring current around the perimeter of the molecule. This current induces a magnetic field that opposes the external field inside the ring and reinforces it on the outside. The protons in benzene are deshielded and exhibit high chemical shifts in the range 6.5–8.5 ppm. The shielding effect at the center of the ring is evident in complex aromatic molecules, such as...
1.7K
π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

1.5K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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Isolating Free Carbenes, their Mixed Dimers and Organic Radicals
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Stark effect in the benzene dimer.

Melanie Schnell1, P R Bunker, Gert von Helden

  • 1Max-Planck-Institut für Struktur und Dynamik der Materie, Center for Free-Electron Laser Science, and The Hamburg Centre for Ultrafast Imaging, Luruper Chaussee 149, D-22761 Hamburg, Germany.

The Journal of Physical Chemistry. A
|October 10, 2013
PubMed
Summary
This summary is machine-generated.

Benzene dimer, an asymmetric top molecule, exhibits unusual Stark effect behavior due to internal rotation. Symmetry arguments explain how this molecule displays a first-order Stark effect in specific states.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Molecular Spectroscopy

Background:

  • Benzene dimer equilibrium structure determined via ab initio calculations.
  • Previous work validated theoretical findings using microwave spectroscopy and dynamics calculations.

Purpose of the Study:

  • Investigate the anomalous Stark effect observed in the benzene dimer.
  • Explain the first-order Stark effect in an asymmetric top molecule using symmetry arguments.

Main Methods:

  • Ab initio calculations for intermolecular potential.
  • Fourier transform microwave spectroscopy.
  • Dynamics calculations.
  • Symmetry analysis of molecular states.

Main Results:

  • Benzene dimer identified as an asymmetric top with a T-shaped equilibrium structure.
  • Internal rotation of the 'cap' moiety is nearly free, with higher barriers for tilting and stem rotation.
  • Observed anomalous Stark effect: K=0 transitions show second-order, while K=1 transitions show first-order effects.
  • Symmetry arguments successfully explain the first-order Stark effect in states with excited cap internal rotation.

Conclusions:

  • The observed Stark effect in benzene dimer is reconcilable with its asymmetric top nature through specific internal rotational states.
  • The symmetry arguments developed are applicable to other asymmetric top dimers with similar torsional motions, such as benzene-CO and benzene-H2O.