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Related Concept Videos

NMR Spectroscopy: Chemical Shift Overview01:15

NMR Spectroscopy: Chemical Shift Overview

1.6K
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...
1.6K
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

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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...
719
Proton (¹H) NMR: Chemical Shift01:07

Proton (¹H) NMR: Chemical Shift

1.8K
Organic molecules primarily contain carbon and hydrogen atoms. While all the hydrogen isotopes are NMR-active, protium or hydrogen-1 is the most abundant. It has a significant energy separation between its nuclear spin states due to its large gyromagnetic ratio. As per Boltzmann's distribution, an increase in the energy separation implies a greater excess population of nuclei available for excitation, resulting in a strong NMR absorption signal.
Absorption signals of all the protium nuclei...
1.8K
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)01:19

2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)

848
Heteronuclear single-quantum correlation spectroscopy (HSQC) is a 2D NMR technique that reveals one-bond correlations between hydrogen and a heteronucleus. The HSQC experiment is similar to the heteronuclear correlation experiment (HETCOR) but is more sensitive. In the HSQC spectrum, the proton chemical shift is plotted on the horizontal F2 axis, while the 13C chemical shift is plotted on the vertical F1 axis. The corresponding proton and 13C spectra are also shown. The HSQC contour plot does...
848
2D NMR: Overview of Homonuclear Correlation Techniques01:16

2D NMR: Overview of Homonuclear Correlation Techniques

267
Homonuclear correlation spectroscopy (COSY) is a powerful technique used in Nuclear Magnetic Resonance (NMR) spectroscopy to study the correlations between nuclei of the same type within a molecule. It provides information about scalar couplings between adjacent nuclei, which helps determine connectivity and structural information. There are several COSY variants, each with its unique strengths and experimental parameters.
COSY90 is the standard two-dimensional (2D) COSY experiment that...
267
¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons01:03

¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons

2.5K
Protons in identical electronic environments within a molecule are chemically equivalent and have the same chemical shift. The replacement test is a useful tool to identify chemical equivalence and predict NMR spectra. A substituent replaces each of the protons being examined and the resulting molecules are compared. If the same molecule is obtained, the protons are equivalent or homotopic. Replacement of any hydrogens in ethane by chlorine yields chloroethane because all six protons are...
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1H chemical shift anisotropy: a high sensitivity solid-state NMR dynamics probe for surface studies?

Scott A Southern1, Da-Jiang Liu1, Puranjan Chatterjee1,2

  • 1Division of Chemical and Biological Sciences, Ames National Laboratory, Ames, IA 50014, USA. fperras@ameslab.gov.

Physical Chemistry Chemical Physics : PCCP
|November 18, 2022
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Summary

Proton chemical shift anisotropy (CSA) offers a sensitive method for studying molecular dynamics in heterogeneous catalysts. While quantitative analysis is challenging, 1H CSA provides valuable qualitative insights into surface species motion.

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Area of Science:

  • Chemistry
  • Biochemistry
  • Materials Science

Background:

  • Molecular dynamics are crucial for chemical reactions and biochemical processes.
  • Characterizing dynamics in systems like heterogeneous catalysts is challenging.
  • Traditional methods like solid-state NMR often require isotope enrichment.

Purpose of the Study:

  • To explore the potential of proton chemical shift anisotropy (CSA) as a probe for molecular dynamics.
  • To investigate the application of 1H CSA in understanding dynamics of heterogeneous catalysts.
  • To develop mathematical descriptions for dynamic averaging of the CSA tensor.

Main Methods:

  • Solid-state NMR measurements of anisotropic interactions.
  • 1H chemical shift anisotropy (CSA) and 1H-13C dipolar coupling measurements.
  • Study of model supported complexes.

Main Results:

  • 1H CSA is a sensitive, yet underexplored, probe for molecular dynamics.
  • Mathematical models describe CSA tensor dynamic averaging, orientation, and asymmetry.
  • Variability in tensor orientation, magnitude, and asymmetry complicates quantitative analysis.

Conclusions:

  • 1H CSA can provide useful qualitative insights into the motion of dilute surface species in heterogeneous catalysts.
  • Despite challenges in quantitative analysis, 1H CSA is a promising technique for dynamics studies.