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Related Concept Videos

Proton (¹H) NMR: Chemical Shift01:07

Proton (¹H) NMR: Chemical Shift

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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...
3.3K
NMR Spectroscopy: Chemical Shift Overview01:15

NMR Spectroscopy: Chemical Shift Overview

3.1K
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...
3.1K
¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons01:03

¹H NMR Chemical Shift Equivalence: Homotopic and Heterotopic Protons

4.1K
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...
4.1K
¹H NMR Chemical Shift Equivalence: Enantiotopic and Diastereotopic Protons00:58

¹H NMR Chemical Shift Equivalence: Enantiotopic and Diastereotopic Protons

3.2K
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...
3.2K
Experimental Determination of Chemical Formula02:37

Experimental Determination of Chemical Formula

46.6K
The elemental makeup of a compound defines its chemical identity, and chemical formulas are the most concise way of representing this elemental makeup. When a compound’s formula is unknown, measuring the mass of its constituent elements is often the first step in determining the formula experimentally.
46.6K
Inductive Effects on Chemical Shift: Overview01:27

Inductive Effects on Chemical Shift: Overview

2.1K
The protons in unsubstituted alkanes are strongly shielded with chemical shifts below 1.8 ppm. Methine, methylene, and methyl protons appear at approximately 1.7, 1.2 and 0.7 ppm, while the proton signal from methane appears at 0.23 ppm. An electronegative substituent, such as chlorine, withdraws the electron density from the protons, increasing their chemical shift. Progressive substitution of the hydrogens in methane by chlorine shifts the proton signals increasingly downfield, to 3.05 ppm in...
2.1K

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Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
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Chemical shift-based methods in NMR structure determination.

Santrupti Nerli1, Andrew C McShan2, Nikolaos G Sgourakis2

  • 1Department of Chemistry and Biochemistry, University of California Santa Cruz, Santa Cruz, CA 95064, United States; Department of Computer Science, University of California Santa Cruz, Santa Cruz, CA 95064, United States.

Progress in Nuclear Magnetic Resonance Spectroscopy
|May 4, 2019
PubMed
Summary

Nuclear Magnetic Resonance (NMR) chemical shifts offer powerful insights into biological molecule structures. Modern computational methods enhance the use of these shifts for determining protein and nucleic acid structures more efficiently.

Keywords:
Automated methodsCS-RosettaChemical shiftsHybrid methodsNMR structure determinationProtein structure

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Area of Science:

  • Biophysics
  • Structural Biology
  • Computational Chemistry

Background:

  • Chemical shifts are sensitive NMR parameters for characterizing biological molecules.
  • Traditional chemical shift assignment is labor-intensive, requiring extensive samples and experiments.
  • Computational approaches have significantly advanced NMR data analysis for structure determination.

Purpose of the Study:

  • To review the development and application of chemical shift-based methods for structure determination.
  • To highlight practical uses, advantages, and limitations of chemical shifts in structure modeling.
  • To discuss emerging trends and future directions in chemical shift-driven structure determination.

Main Methods:

  • Review of ab initio fragment assembly, comparative modeling, and automated assignment methods.
  • Integration of chemical shifts with other NMR restraints (RDCs, PREs, PCS).
  • Application to sparsely populated excited states, sidechain conformations, and larger molecules using sparse NMR data and site-specific labeling.

Main Results:

  • Chemical shift-based methods provide versatile tools for high-resolution structure determination.
  • Hybrid methods combining chemical shifts with other NMR restraints improve structural accuracy.
  • Contemporary methods enable structure determination of larger and more complex biological systems.

Conclusions:

  • Chemical shifts are accessible and versatile for challenging structure determination.
  • Advancements in computational methods and NMR techniques are driving the next generation of structural biology tools.
  • Further development promises enhanced capabilities for modeling diverse biological systems.