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Related Concept Videos

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.
Debye–Huckel–Onsager Conductance Equation01:28

Debye–Huckel–Onsager Conductance Equation

The Debye-Hückel-Onsager equation is a cornerstone of physical chemistry, providing a method to determine the molar conductance (Λm) and molar conductance at infinite dilution (Λ°m) for uni-univalent electrolytes.Uni-univalent electrolytes are electrolytes that dissociate in solution to produce one cation with a +1 charge and one anion with a –1 charge per formula unit.This equation addresses two crucial phenomena: the asymmetry effect and the electrophoretic effect. According to this equation,...
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)

Vicinal or three-bond coupling is commonly observed between protons attached to adjacent carbons. Here, nuclear spin information is primarily transferred via electron spin interactions between adjacent C‑H bond orbitals. This generally favors the antiparallel arrangement of spins, so 3J values are usually positive.
The extent of coupling depends on the C‑C bond length, the two H‑C‑C angles, any electron-withdrawing substituents, and the dihedral angle between the involved orbitals. The...
Crystal Field Theory - Octahedral Complexes02:58

Crystal Field Theory - Octahedral Complexes

Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
Spin–Spin Coupling: One-Bond Coupling01:17

Spin–Spin Coupling: One-Bond Coupling

Coupling interactions are strongest between NMR-active nuclei bonded to each other, where spin information can be transmitted directly through the pair of bonding electrons. While nuclei polarize their electrons to the opposite spins, the bonding electron pair has opposite spins. Configurations with antiparallel nuclear spins are expected to be lower in energy. When coupling makes antiparallel states more favorable, J is considered to have a positive value. The one-bond coupling constant, 1J,...
Van der Waals Equation01:10

Van der Waals Equation

The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
First, the attractive forces between molecules, which are stronger at higher densities and reduce the pressure, are considered by adding to the pressure a term equal to the square of the molar density multiplied by a positive coefficient a. Second, the volume...

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Related Experiment Video

Updated: Jun 3, 2026

Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Exchange coupling constants using Density Functional Theory: long-range corrected functionals.

Eliseo Ruiz1

  • 1Departament de Química Inorgànica and Institut de Recerca de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Diagonal 647, Barcelona 08028, Spain. eliseo.ruiz@qi.ub.es

Journal of Computational Chemistry
|April 7, 2011
PubMed
Summary
This summary is machine-generated.

New Density Functional Theory functionals correct self-interaction errors in transition metal calculations. Asymptotically corrected methods show promise for accurate exchange coupling constants, improving Density Functional Theory results.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Density Functional Theory (DFT) methods are widely used in computational chemistry.
  • A significant drawback of common DFT exchange-correlation functionals is the self-interaction error.
  • This error can lead to inaccurate calculations, particularly for systems with strong electron correlation.

Purpose of the Study:

  • To investigate the effectiveness of asymptotically corrected functionals in mitigating the self-interaction error.
  • To evaluate the performance of these new functionals in calculating exchange coupling constants (J) for transition metal dinuclear complexes.
  • To determine if long-range corrected functionals offer an improvement over traditional methods for these specific calculations.

Main Methods:

  • Utilized recently developed asymptotically corrected functionals.
  • Applied these functionals to Density Functional Theory calculations.
  • Calculated the exchange coupling constants (J) for several transition metal dinuclear complexes.
  • Compared results with those obtained from standard DFT functionals.

Main Results:

  • The self-interaction error in standard DFT functionals leads to an overestimation of exchange coupling constants (J).
  • Asymptotically corrected functionals, particularly long-range corrected ones, show promising results in correcting this error.
  • The tested long-range corrected functionals provide more accurate estimations of J values for the studied complexes.

Conclusions:

  • Asymptotically corrected functionals represent a viable alternative for improving DFT calculations by addressing the self-interaction error.
  • These functionals are particularly beneficial for calculating exchange coupling constants in transition metal complexes.
  • Further research into long-range corrected functionals is warranted for enhanced accuracy in electronic structure calculations.