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Related Concept Videos

Determination of Crystal Structures01:29

Determination of Crystal Structures

In the late 1800s, the revelation that light extended beyond visible wavelengths led to the discovery of X-rays by Wilhelm Roentgen. Recognized as high-energy electromagnetic radiation with short wavelengths, X-rays prompted exploration into their interaction with crystals. Max von Laue proposed in 1912 that the periodic arrangement of atoms, ions, or molecules in crystals would cause them to diffract X-rays, a hypothesis confirmed through experiments with copper sulfate and zinc sulfide...
NMR Spectroscopy: Chemical Shift Overview01:15

NMR Spectroscopy: Chemical Shift Overview

The position of the absorption signal of a sample is reported relative to the position of the signal of tetramethylsilane (TMS), which is added as an internal reference while recording spectra. The difference between the absorption frequencies of the sample and TMS (in Hz) is divided by the spectrometer operating frequency (in MHz) to obtain a dimensionless quantity called the chemical shift. It is reported on the δ (delta) scale and expressed in parts per million.
For instance, the proton...
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
The internal reference compound generally used in NMR spectroscopy is tetramethylsilane (TMS). TMS is preferred because it is chemically inert, soluble in NMR solvents, and easily removable. Also, the highly shielded methyl protons in TMS yield an intense...
X-ray Crystallography02:18

X-ray Crystallography

The size of the unit cell and the arrangement of atoms in a crystal may be determined from measurements of the diffraction of X-rays by the crystal, termed X-ray crystallography.
Diffraction
Diffraction is the change in the direction of travel experienced by an electromagnetic wave when it encounters a physical barrier whose dimensions are comparable to those of the wavelength of the light. X-rays are electromagnetic radiation with wavelengths about as long as the distance between neighboring...
Crystal Field Theory - Octahedral Complexes02:58

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

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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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Chemical shift computations on a crystallographic basis: some reflections and comments.

Robin K Harris1, Paul Hodgkinson, Chris J Pickard

  • 1Department of Chemistry, University of Durham, South Road, Durham DH1 3LE, UK. r.k.harris@durham.ac.uk.

Magnetic Resonance in Chemistry : MRC
|December 25, 2007
PubMed
Summary

Gauge-including projector augmented wave (GIPAW) computations accurately predict chemical shifts for organic molecules. This review highlights their utility in interpreting NMR data and comparing shifts across different molecular environments.

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Area of Science:

  • Computational Chemistry
  • Solid-State Nuclear Magnetic Resonance (NMR) Spectroscopy

Background:

  • Nuclear Magnetic Resonance (NMR) spectroscopy is crucial for determining molecular structures.
  • Accurate computation of NMR chemical shifts aids in spectral interpretation and understanding molecular properties.

Purpose of the Study:

  • To review the application of gauge-including projector augmented wave (GIPAW) methods for computing chemical shifts in organic compounds.
  • To explore sources of uncertainty and limitations in these computational methods.
  • To illustrate the practical value of GIPAW computations in interpreting NMR results.

Main Methods:

  • Utilized the gauge-including projector augmented wave (GIPAW) method.
  • Employed the NMR-CASTEP computational code.
  • Reviewed computational strategies and discussed potential sources of error.

Main Results:

  • GIPAW computations provide valuable insights for interpreting complex NMR spectra.
  • Demonstrated successful applications in analyzing NMR data for various organic systems.
  • Highlighted the effectiveness of computations for comparing chemical shifts at identical sites across different molecular contexts (e.g., polymorphs, crystallographically independent molecules).

Conclusions:

  • GIPAW computations are a powerful tool for understanding and predicting NMR chemical shifts in organic solids.
  • The method is particularly useful for analyzing subtle differences in chemical environments, such as those found in polymorphs and for quantifying shift anisotropies.