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Related Concept Videos

Nuclear Magnetic Resonance (NMR): Overview01:07

Nuclear Magnetic Resonance (NMR): Overview

Nuclear magnetic resonance (NMR) is a phenomenon exhibited by certain nuclei that can absorb characteristic radio frequency radiation under certain conditions. NMR has been extensively applied in molecular spectroscopy and medical diagnostic imaging. In both these applications, the molecule or subject under study is placed in a magnetic field and irradiated with radio frequency energy.
NMR spectroscopy generates a spectrum where the characteristic absorption frequencies of the sample are...
NMR Spectrometers: Overview01:20

NMR Spectrometers: Overview

NMR spectrometers consist of a strong magnet, a radiofrequency transmitter, and a detector attached to a computer console for recording spectra of samples containing NMR-active nuclei. In first-generation NMR instruments called continuous-wave spectrometers, the resonance frequencies of the nuclei are determined by frequency-sweep or field-sweep methods. The magnetic field strength is fixed and the rf signal is swept in the former, while the radiofrequency signal is fixed and the magnetic field...
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

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 first.
¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

The coupling interactions of nuclei across four or more bonds are usually weak, with J values less than 1 Hz. While these are usually not observed in spectra, the presence of multiple bonds along the coupling pathway can result in observable long-range coupling.
In alkenes, spin information is communicated via σ–π overlap, as seen in allylic (four-bond) and homoallylic (five-bond) couplings. These coupling interactions are stronger when the σ bond is parallel to the alkene π orbitals.
2D NMR: Overview of Homonuclear Correlation Techniques01:16

2D NMR: Overview of Homonuclear Correlation Techniques

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...
2D NMR: Overview of Heteronuclear Correlation Techniques01:18

2D NMR: Overview of Heteronuclear Correlation Techniques

Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other axis.

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Concentration of Metabolites from Low-density Planktonic Communities for Environmental Metabolomics using Nuclear Magnetic Resonance Spectroscopy
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Universal NMR databases for contiguous polyols.

Shuhei Higashibayashi1, Werngard Czechtizky, Yoshihisa Kobayashi

  • 1Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, MA 02138, USA.

Journal of the American Chemical Society
|November 20, 2003
PubMed
Summary

This study introduces NMR databases for polyol stereochemistry, developing methods using spin-coupling constants as primary predictors and chemical shifts as secondary confirmations. Gamma- and delta-effects refine predictions for specific stereoisomers.

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Area of Science:

  • Organic Chemistry
  • Spectroscopy
  • Computational Chemistry

Background:

  • Nuclear Magnetic Resonance (NMR) databases are crucial for analyzing complex organic molecules.
  • Polyols present stereochemical challenges due to multiple hydroxyl groups.
  • Predictive methods for polyol stereochemistry require robust analytical tools.

Purpose of the Study:

  • To develop and assess NMR databases for stereochemical analysis of polyols.
  • To evaluate the utility of various NMR profile descriptors, including chemical shifts and spin-coupling constants.
  • To refine predictive models by incorporating specific stereochemical effects.

Main Methods:

  • Construction of NMR databases using 1,2,3-triols, 1,2,3,4-tetraols, and 1,2,3,4,5-pentaols.
  • Application of profile descriptors: (13)C-, (1)H-, and (1)H(OH)-chemical shifts and vicinal spin-coupling constants ((3)J(H,H)).
  • Case study on heptaols to analyze gamma- and delta-effects on chemical shift predictions and assess (3)J(H,H) profiles.

Main Results:

  • NMR databases for polyols were established using multiple descriptor types.
  • Gamma- and delta-effects were identified as significant for refining chemical shift predictions in specific stereoisomer sub-groups.
  • Two methods for stereochemical analysis using contiguous (3)J(H,H) profiles (three and two constants) were developed.
  • Analysis using (3)J(H,H) profiles was found to be operationally simpler than using chemical shift profiles.

Conclusions:

  • (3)J(H,H) profiles are recommended as the primary tool for predicting polyol stereochemistry due to their simplicity and effectiveness.
  • (13)C and (1)H chemical shift profiles serve as valuable secondary tools for confirming predicted stereochemistry.
  • The study provides a refined approach to polyol stereochemical analysis, enhancing accuracy and efficiency.