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Diamagnetic Shielding of Nuclei: Local Diamagnetic Current01:14

Diamagnetic Shielding of Nuclei: Local Diamagnetic Current

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An applied magnetic field causes the electrons present in the molecule to circulate, setting up a local diamagnetic current within the molecule. The local diamagnetic current arising from circulating sigma-bonding electrons induces a magnetic field, Blocal that opposes the applied magnetic field, B0. The effective magnetic field experienced by these nuclei is given by the difference between the applied and local magnetic fields in a phenomenon called local diamagnetic shielding. Essentially,...
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π Electron Effects on Chemical Shift: Overview01:27

π Electron Effects on Chemical Shift: Overview

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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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π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds01:14

π Electron Effects on Chemical Shift: Aromatic and Antiaromatic Compounds

1.4K
In aromatic compounds, such as benzene, the circulation of (4n + 2) π-electrons sets up a diamagnetic or diatropic ring current around the perimeter of the molecule. This current induces a magnetic field that opposes the external field inside the ring and reinforces it on the outside. The protons in benzene are deshielded and exhibit high chemical shifts in the range 6.5–8.5 ppm. The shielding effect at the center of the ring is evident in complex aromatic molecules, such as...
1.4K
Electronic Structure of Atoms02:28

Electronic Structure of Atoms

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
24.8K
The Energies of Atomic Orbitals03:21

The Energies of Atomic Orbitals

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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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Chemical Shift: Internal References and Solvent Effects01:17

Chemical Shift: Internal References and Solvent Effects

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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...
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Related Experiment Video

Updated: Sep 28, 2025

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
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Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy

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High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants.

Corentin Poidevin1, Georgi L Stoychev2, Christoph Riplinger3

  • 1Institut des Sciences Chimiques de Rennes, Av. Général Leclerc, 357000 Rennes, France.

Journal of Chemical Theory and Computation
|March 30, 2022
PubMed
Summary

This study introduces a quantum mechanics/molecular mechanics (QM/MM) method to calculate solid-state nuclear magnetic resonance (SS-NMR) shielding constants for crystals. The approach accurately predicts NMR shieldings, highlighting the importance of local electronic structure.

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Area of Science:

  • Computational chemistry
  • Solid-state physics
  • Spectroscopy

Background:

  • Solid-state nuclear magnetic resonance (SS-NMR) spectroscopy is crucial for characterizing molecular solids.
  • Accurate computation of SS-NMR parameters, such as shielding constants (SCs), is essential for interpreting experimental data.
  • Existing computational methods may face challenges in accurately predicting SS-NMR parameters for crystalline materials.

Purpose of the Study:

  • To develop and validate a quantum mechanics/molecular mechanics (QM/MM) approach for calculating SS-NMR shielding constants in molecular crystals.
  • To evaluate the performance of various density functional theory (DFT) functionals and post-Hartree-Fock methods for predicting NMR SCs.
  • To assess the relative importance of local electronic structure versus long-range electrostatic effects in SS-NMR shielding.

Main Methods:

  • Implementation of a QM/MM framework for SS-NMR shielding constant calculations.
  • Application of diverse electronic structure methods: DFT functionals (PBE, TPSS, B3LYP, DSD-PBEP86) and MP2 with domain-based local pair natural orbital (DLPNO) formalism.
  • Calculation of NMR SCs for six representative amino acid crystals.

Main Results:

  • All tested electronic structure methods demonstrated good correlation between calculated NMR shieldings and experimental chemical shifts for both 1H and 13C nuclei.
  • The study found that local electronic structure plays a more significant role than long-range electrostatic interactions in determining SS-NMR shielding constants for these systems.
  • The QM/MM approach proved effective in reproducing experimental NMR data.

Conclusions:

  • The developed QM/MM approach is a viable tool for predicting SS-NMR parameters in molecular crystals.
  • Focusing on local electronic structure is key for accurate SS-NMR shielding constant predictions in organic solids.
  • Cluster approaches employing all-electron/Gaussian basis set methods show promise for future predictive SS-NMR computations.