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Related Concept Videos

NMR Spectroscopy of Benzene Derivatives01:37

NMR Spectroscopy of Benzene Derivatives

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 constants depend...
Directing and Steric Effects in Disubstituted Benzene Derivatives01:18

Directing and Steric Effects in Disubstituted Benzene Derivatives

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 more strongly...
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

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 first.
¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)01:20

¹³C NMR: Distortionless Enhancement by Polarization Transfer (DEPT)

When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
Electrophilic Aromatic Substitution: Chlorination and Bromination of Benzene01:15

Electrophilic Aromatic Substitution: Chlorination and Bromination of Benzene

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...
π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds01:14

π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds

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 annulenes. In...

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Disorder in pentachloronitrobenzene, C(6)Cl(5)NO(2): a diffuse scattering study.

Lynne H Thomas1, T Richard Welberry, Darren J Goossens

  • 1University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, England.

Acta Crystallographica. Section B, Structural Science
|July 21, 2007
PubMed
Summary

Monte Carlo simulations reveal that pentachloronitrobenzene molecules in crystals exhibit large local relaxations. These relaxations significantly increase distances between nitro groups and chlorine atoms, impacting crystal structure.

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Area of Science:

  • Solid-state chemistry
  • Crystallography
  • Computational materials science

Background:

  • Understanding molecular arrangements and interactions in crystals is crucial for predicting material properties.
  • Diffuse X-ray scattering provides insights into local atomic displacements and disorder beyond the average crystal structure.

Purpose of the Study:

  • To interpret and model single-crystal diffuse X-ray scattering data for pentachloronitrobenzene (C6Cl5NO2).
  • To investigate the nature and extent of local atomic relaxations in the crystal structure.

Main Methods:

  • Utilized Monte Carlo computer simulations to model the observed diffuse X-ray scattering patterns.
  • Assumed random occupancy of molecules in one of six orientations at each crystal site.
  • Analyzed the impact of local relaxation displacements on interatomic distances.

Main Results:

  • The distinctive diffraction patterns were explained by random molecular orientations and significant local relaxation displacements.
  • Increased distances were observed for NO(2)...NO(2) and NO(2)...Cl contacts.
  • A corresponding reduction in Cl...Cl contact distances was noted.
  • The mean NO(2)...NO(2) distance increased by approximately 0.6 Angstrom compared to the average structure.

Conclusions:

  • Local relaxation displacements play a dominant role in shaping the diffuse X-ray scattering of pentachloronitrobenzene.
  • The study highlights the importance of considering dynamic relaxations beyond average structures for accurate crystallographic interpretation.
  • These findings contribute to a deeper understanding of intermolecular interactions and their influence on crystal packing.