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Related Concept Videos

¹H NMR: Long-Range Coupling01:27

¹H NMR: Long-Range Coupling

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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.
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...
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The elements in groups of the periodic table exhibit similar chemical behavior. This similarity occurs because the members of a group have the same number and distribution of electrons in their valence shells.
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Energy Associated With a Charge Distribution01:21

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The work done to bring a charge through a distance r is given by the potential difference between the initial and the final position. To assemble a collection of point charges, the total work done can be expressed in terms of the product of each pair of charges divided by their separation distance, defined with respect to a suitable origin. Solving this expression gives the energy stored in a point charge distribution.
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2D NMR: Overview of Heteronuclear Correlation Techniques01:18

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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...
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2D NMR: Overview of Homonuclear Correlation Techniques01:16

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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.
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The Energies of Atomic Orbitals03:21

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In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
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Measurements of Long-range Electronic Correlations During Femtosecond Diffraction Experiments Performed on Nanocrystals of Buckminsterfullerene
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Long-range correlation energy calculated from coupled atomic response functions.

Alberto Ambrosetti1, Anthony M Reilly1, Robert A DiStasio2

  • 1Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195 Berlin, Germany.

The Journal of Chemical Physics
|May 17, 2014
PubMed
Summary
This summary is machine-generated.

This study enhances the many-body dispersion (MBD) framework for accurate electron correlation energy calculations. The improved method accurately models long-range correlation in complex systems, crucial for materials science.

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Area of Science:

  • Computational chemistry
  • Materials science
  • Quantum mechanics

Background:

  • Accurate electron correlation energy is vital for predicting material properties.
  • Existing methods struggle with long-range correlation in complex systems.

Purpose of the Study:

  • To improve the many-body dispersion (MBD) framework for accurate electron correlation energy calculations.
  • To extend MBD applicability to non-metallic materials with anisotropic responses.

Main Methods:

  • Separating correlation energy into short-range (semi-local functionals) and long-range components.
  • Modeling long-range correlation via atomic response functions in the dipole approximation.
  • Introducing effective range-separation for coupling atomic response functions.

Main Results:

  • The enhanced MBD approach accurately calculates electron correlation and dispersion energies.
  • The method demonstrates broad applicability, including to anisotropic non-metallic materials.
  • Validation against benchmark datasets confirms the approach's accuracy.

Conclusions:

  • The improved MBD method offers accurate first-principles modeling of large, complex systems.
  • It provides a robust description of long-range correlation energy.
  • This advancement is significant for materials design and understanding.