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Related Concept Videos

Inductive Effects on Chemical Shift: Overview01:27

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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...
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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.
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π Electron Effects on Chemical Shift: Overview01:27

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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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Nuclear Overhauser Enhancement (NOE)01:06

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Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling. This phenomenon, called the nuclear Overhauser enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring spin-active...
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¹H NMR: Long-Range Coupling01:27

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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.
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Reduced Mass Coordinates: Isolated Two-body Problem01:12

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In classical mechanics, the two-body problem is one of the fundamental problems describing the motion of two interacting bodies under gravity or any other central force. When considering the motion of two bodies, one of the most important concepts is the reduced mass coordinates, a quantity that allows the two-body problem to be solved like a single-body problem. In these circumstances, it is assumed that a single body with reduced mass revolves around another body fixed in a position with an...
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Setting Limits on Supersymmetry Using Simplified Models
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When are Many-Body Effects Significant?

John F Ouyang1, Ryan P A Bettens1

  • 1Department of Chemistry, National University of Singapore , 3 Science Drive 3, Singapore 117543.

Journal of Chemical Theory and Computation
|October 26, 2016
PubMed
Summary
This summary is machine-generated.

This study introduces a fast method to identify crucial many-body interactions in chemical systems. It reveals that chain-like propagation and linear arrangements significantly enhance these interactions, explaining helix stability in biomolecules.

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Area of Science:

  • Computational chemistry
  • Chemical physics
  • Biomolecular modeling

Background:

  • Accurate modeling of large chemical systems requires understanding complex many-body effects.
  • Identifying significant interactions among numerous possibilities is challenging.

Purpose of the Study:

  • Develop a general and efficient method to determine important three- and four-body interactions.
  • Explain the underlying causes of significant many-body effects.
  • Provide a rigorous explanation for the stability of helical structures in biomolecules.

Main Methods:

  • Estimating the maximum many-body effects (ϵmax) for a given arrangement of bodies.
  • Analyzing the propagation pathways and geometric arrangements that lead to significant interactions.

Main Results:

  • Significant many-body interactions propagate in nonbranching, chain-like paths.
  • Linear arrangements of bodies, both compact and extended, favor dipole alignment and reinforce interactions.
  • Helical structures in biomolecules exhibit enhanced stability due to linear dipole alignment and chain-like propagation of induction.

Conclusions:

  • The developed method effectively screens for significant many-body interactions.
  • The findings provide a rigorous explanation for cooperative effects enhancing helix stability.
  • Accurate interaction energies can be reproduced using a reduced set of identified many-body interactions.