Jove
Visualize
Contact Us

Related Concept Videos

¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

998
Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
998
Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

591
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...
591
NMR Spectrometers: Resolution and Error Correction01:14

NMR Spectrometers: Resolution and Error Correction

652
When magnetic nuclei in a sample achieve resonance and undergo relaxation, the signal detected in NMR is an approximately exponential free induction decay. Fourier transform of an exponential decay yields a Lorentzian peak in the frequency domain. Lorentzian peaks in an NMR spectrum are defined by their amplitude, full width at half maximum, and position, where the peak width is governed by the spin-spin relaxation time alone. In real experiments, however, the applied magnetic field is rendered...
652
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

1.2K
The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved...
1.2K
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

1.2K
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...
1.2K
Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule01:10

Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule

1.1K
In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
1.1K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Robust fragment-based method of calculating hydrogen atom transfer activation barrier in complex molecules.

Physical chemistry chemical physics : PCCP·2024
Same author

Prediction of anisotropic NMR data without knowledge of alignment medium structure by surface decomposition.

Physical chemistry chemical physics : PCCP·2022
Same author

Solution <i>cis</i>-Proline Conformation of IPCs Inhibitor Aureobasidin A Elucidated via NMR-Based Conformational Analysis.

Journal of natural products·2022
Same author

Unequivocal structure confirmation of a breitfussin analog by anisotropic NMR measurements.

Chemical science·2021
Same author

<sup>13</sup>C NMR-Based Approaches for Solving Challenging Stereochemical Problems.

Organic letters·2019
Same author

Unequivocal determination of complex molecular structures using anisotropic NMR measurements.

Science (New York, N.Y.)·2017
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Video

Updated: May 29, 2025

Concentration of Metabolites from Low-density Planktonic Communities for Environmental Metabolomics using Nuclear Magnetic Resonance Spectroscopy
11:47

Concentration of Metabolites from Low-density Planktonic Communities for Environmental Metabolomics using Nuclear Magnetic Resonance Spectroscopy

Published on: April 7, 2012

12.8K

A comprehensive solute-medium interaction model for anisotropic NMR data prediction.

Yizhou Liu1

  • 1Analytical Research and Development, Pfizer Worldwide Research and Development, 445 Eastern Point Road, Groton, CT 06340, USA. Yizhou.Liu@pfizer.com.

Physical Chemistry Chemical Physics : PCCP
|February 4, 2025
PubMed
Summary
This summary is machine-generated.

A new model predicts molecular alignment using solute-medium interactions, improving structural elucidation with nuclear magnetic resonance (NMR) data. This method enhances predictions for molecules in alignment media.

More Related Videos

Quantitative Magnetic Resonance Imaging of Skeletal Muscle Disease
09:30

Quantitative Magnetic Resonance Imaging of Skeletal Muscle Disease

Published on: December 18, 2016

19.4K
Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
14:55

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

15.3K

Related Experiment Videos

Last Updated: May 29, 2025

Concentration of Metabolites from Low-density Planktonic Communities for Environmental Metabolomics using Nuclear Magnetic Resonance Spectroscopy
11:47

Concentration of Metabolites from Low-density Planktonic Communities for Environmental Metabolomics using Nuclear Magnetic Resonance Spectroscopy

Published on: April 7, 2012

12.8K
Quantitative Magnetic Resonance Imaging of Skeletal Muscle Disease
09:30

Quantitative Magnetic Resonance Imaging of Skeletal Muscle Disease

Published on: December 18, 2016

19.4K
Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
14:55

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

Published on: September 17, 2017

15.3K

Area of Science:

  • * Biophysical Chemistry
  • * Structural Biology
  • * Computational Chemistry

Background:

  • * Predicting molecular structures is crucial for understanding biological processes.
  • * Anisotropic Nuclear Magnetic Resonance (NMR) data provides unique insights into molecular structures.
  • * Current methods for predicting NMR data in alignment media have limitations.

Purpose of the Study:

  • * To develop a comprehensive prediction model for anisotropic NMR data.
  • * To accurately model solute-medium interactions in dilute alignment media.
  • * To improve the process of molecular structural elucidation using NMR.

Main Methods:

  • * Developed a prediction model based on solute-medium interactions, including repulsive, dispersive, and electrostatic forces.
  • * Utilized medium-specific parameters as fitting variables for intermolecular interactions.
  • * Implemented the model within a surface decomposition framework for medium-induced solute alignment.
  • * Incorporated interactions with implicit solvent into the model.

Main Results:

  • * The new model significantly outperforms the original hard-body model, especially with strong electrostatic and dispersion interactions.
  • * The model accurately predicts order parameters and anisotropic NMR data.
  • * Demonstrated a method to extract physical properties of alignment medium polymers.

Conclusions:

  • * The developed model offers a robust approach for predicting anisotropic NMR data.
  • * This method enhances the capability of structural elucidation for challenging molecules.
  • * The model provides a general strategy for characterizing alignment media and predicting NMR data for diverse molecules.