Jove
Visualize
Contact Us
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 Concept Videos

Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

1.4K
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...
1.4K
Proton (¹H) NMR: Chemical Shift01:07

Proton (¹H) NMR: Chemical Shift

3.5K
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...
3.5K
NMR Spectroscopy: Chemical Shift Overview01:15

NMR Spectroscopy: Chemical Shift Overview

3.3K
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...
3.3K
¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons01:03

¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons

4.2K
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...
4.2K
¹H NMR Chemical Shift Equivalence: Enantiotopic and Diastereotopic Protons00:58

¹H NMR Chemical Shift Equivalence: Enantiotopic and Diastereotopic Protons

3.3K
Replacing each alpha-hydrogen in chloroethane by bromine (or a different functional group) yields a pair of enantiomers. Such protons are called prochiral or enantiotopic and are related by a mirror plane. Enantiotopic protons are chemically equivalent in an achiral environment. Because most proton NMR spectra are recorded using achiral solvents, enantiotopic hydrogens yield a single signal.
In chiral compounds such as 2-butanol, replacing the methylene hydrogens at C3 produces a pair of...
3.3K
Calculation of Volume of Solids by Integration01:27

Calculation of Volume of Solids by Integration

104
Volume calculation often begins with simple geometric solids. For example, the volume of a rectangular box is obtained by multiplying the area of its base by its height. This straightforward approach relies on the fact that the cross-sectional area of the box remains constant throughout its length. Many real-world objects, however, do not have uniform cross-sections, and their volumes cannot be determined using elementary geometric formulas.To address this limitation, the Slicing Method...
104

You might also read

Related Articles

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

Sort by
Same author

Mapping proton and carbon dioxide electrocatalytic reductions at a Rh complex by <i>in situ</i> spectroelectrochemical NMR.

Chemical science·2025
Same author

Recent Developments in DFTB+, a Software Package for Efficient Atomistic Quantum Mechanical Simulations.

The journal of physical chemistry. A·2025
Same author

Ångstrom-Depth Resolution with Chemical Specificity at the Liquid-Vapor Interface.

Physical review letters·2023
Same author

Impact of dual-layer solid-electrolyte interphase inhomogeneities on early-stage defect formation in Si electrodes.

Nature communications·2020
Same author

Fampridine-induced changes in walking kinetics are associated with clinical improvements in patients with multiple sclerosis.

Journal of the neurological sciences·2020
Same author

Experimental evidence for the relaxation coupling of all longitudinal <sup>7</sup>Li magnetization orders in the superionic conductor Li<sub>10</sub>GeP<sub>2</sub>S<sub>12</sub>.

Journal of magnetic resonance (San Diego, Calif. : 1997)·2019
Same journal

Localization-driven exchange contrast in diffusion exchange spectroscopy.

Journal of magnetic resonance (San Diego, Calif. : 1997)·2026
Same journal

4.5 Tesla superconducting miniature magnet in liquid nitrogen.

Journal of magnetic resonance (San Diego, Calif. : 1997)·2026
Same journal

Folding and unfolding dynamics of a DNA aptamer studied by heteronuclear <sup>1</sup>H-<sup>13</sup>C correlation zz-exchange spectroscopy.

Journal of magnetic resonance (San Diego, Calif. : 1997)·2026
Same journal

Multi-spin control from one-spin pulses.

Journal of magnetic resonance (San Diego, Calif. : 1997)·2026
Same journal

Altering MRI rotating frame relaxations by changing the truncation level of Hyperbolic Secant pulse.

Journal of magnetic resonance (San Diego, Calif. : 1997)·2026
Same journal

Effects of proton exchange on the lifetimes of long-lived states in aliphatic chains.

Journal of magnetic resonance (San Diego, Calif. : 1997)·2026
See all related articles

Related Experiment Video

Updated: Feb 3, 2026

Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
11:44

Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes

Published on: November 12, 2016

18.6K

Chemical shift reference scale for Li solid state NMR derived by first-principles DFT calculations.

S S Köcher1, P P M Schleker2, M F Graf3

  • 1Chair for Theoretical Chemistry and Catalysis Research Center, Technische Universität München, Lichtenbergstraße 4, 85747 Garching, Germany; Institute of Energy and Climate Research (IEK-9), Forschungszentrum Jülich, 52425 Jülich, Germany; Institute of Technical and Macromolecular Chemistry, RWTH Aachen University, Worringerweg 1-2, 52074 Aachen, Germany.

Journal of Magnetic Resonance (San Diego, Calif. : 1997)
|October 23, 2018
PubMed
Summary
This summary is machine-generated.

Solid-state nuclear magnetic resonance (NMR) aids lithium ion battery research. Simulations of lithium chemical shielding in materials like lithium titanate spinel (LTO) reveal complexities in spectral interpretation.

Keywords:
Chemical shiftDFT simulationsDisordered materialsIonic dynamicsLithium NMRSolid–state NMR

More Related Videos

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

16.0K
Quantitative 31P NMR Analysis of Lignins and Tannins
05:57

Quantitative 31P NMR Analysis of Lignins and Tannins

Published on: August 2, 2021

14.7K

Related Experiment Videos

Last Updated: Feb 3, 2026

Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes
11:44

Spin Saturation Transfer Difference NMR SSTD NMR: A New Tool to Obtain Kinetic Parameters of Chemical Exchange Processes

Published on: November 12, 2016

18.6K
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

16.0K
Quantitative 31P NMR Analysis of Lignins and Tannins
05:57

Quantitative 31P NMR Analysis of Lignins and Tannins

Published on: August 2, 2021

14.7K

Area of Science:

  • Materials Science
  • Solid-State Chemistry
  • Computational Chemistry

Background:

  • Solid-state nuclear magnetic resonance (NMR) of lithium is crucial for understanding lithium ion battery materials.
  • Theoretical simulations of magnetic resonance parameters aid in interpreting experimental Li SS-NMR spectra.
  • Accurate simulations provide insights into physical and chemical processes influencing spectral profiles.

Purpose of the Study:

  • To benchmark the accuracy and reliability of theoretical simulation methods for lithium chemical shielding values.
  • To establish a reference scale for Li SS-NMR of diamagnetic compounds.
  • To apply simulation methods to complex battery materials like lithium titanate spinel (LTO).

Main Methods:

  • Benchmarking theoretical simulation methods for Li chemical shielding.
  • Establishing a reference scale for Li SS-NMR of diamagnetic compounds.
  • Applying simulation methods to lithium titanate spinel (Li4Ti5O12).

Main Results:

  • A reference scale for Li SS-NMR of diamagnetic compounds was established.
  • The impact of geometry, ionic mobility, and relativity on simulations was discussed.
  • Simulations for LTO demonstrated that assigning resonances to individual crystallographic sites is not unambiguous.

Conclusions:

  • Theoretical simulations are valuable tools for analyzing Li SS-NMR spectra in battery materials.
  • The study highlights the challenges in interpreting Li SS-NMR spectra of complex materials like LTO.
  • Further refinement of simulation methods is needed for unambiguous spectral assignment.