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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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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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When proton-coupled carbon-13 spectra are simplified by a broadband proton decoupling technique, structural information about the coupled protons is lost. Distortionless enhancement by polarization transfer (DEPT) is a technique that provides information on the number of hydrogens attached to each carbon in a molecule. While the DEPT experiment utilizes complex pulse sequences, the pulse delay and flip angle are specifically manipulated. The resulting signals have different phases depending on...
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Van der Waals Interactions01:24

Van der Waals Interactions

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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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Noncovalent attractions are associations within and between molecules that influence the shape and structural stability of complexes. These interactions differ from covalent bonding in that they do not involve sharing of electrons.
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Attenuated MP2 with a Long-Range Dispersion Correction for Treating Nonbonded Interactions.

Matthew B Goldey1,2, Bastien Belzunces1, Martin Head-Gordon1,2

  • 1Kenneth S. Pitzer Center for Theoretical Chemistry, Department of Chemistry, University of California , Berkeley, California 94720, United States.

Journal of Chemical Theory and Computation
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Summary

This study introduces MP2-V, a computational method combining attenuated MP2 theory with VV10 long-range dispersion. It accurately describes intermolecular interactions and potential energy surfaces for various noncovalent systems.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Second order Møller-Plesset perturbation theory (MP2) accurately predicts intermolecular binding energies at equilibrium.
  • MP2 struggles with dispersion energies at stretched geometries due to missing long-range interactions.
  • Van der Waals density functionals (VV10) can capture these long-range dispersion effects.

Purpose of the Study:

  • To develop an improved computational method that accurately captures both short-range correlation and long-range dispersion for noncovalent interactions.
  • To parametrize and validate the new method using established databases for noncovalent interactions and thermochemistry.

Main Methods:

  • Attenuated second order Møller-Plesset perturbation theory (MP2) was combined with the VV10 van der Waals density functional.
  • The resulting method, MP2-V(terfc, aTZ), was parametrized using the S66 database for noncovalent interactions.
  • A spin-component scaled (SCS) version, SCS-MP2-V(2terfc, aTZ), was trained using the W4-11 database for thermochemistry.

Main Results:

  • MP2-V(terfc, aTZ) accurately describes potential energy surfaces and equilibrium binding energies for noncovalent interactions.
  • The SCS variant, SCS-MP2-V(2terfc, aTZ), maintains the accuracy of MP2-V(terfc, aTZ) for noncovalent interactions.
  • SCS-MP2-V(2terfc, aTZ) surpasses the performance of standard SCS-MP2 for thermochemistry calculations.

Conclusions:

  • The developed MP2-V method effectively addresses the limitations of standard MP2 by incorporating long-range dispersion corrections.
  • This approach provides a robust and accurate tool for studying noncovalent interactions and molecular systems.
  • The SCS variant offers improved thermochemical accuracy while retaining high performance for noncovalent interactions.