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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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Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)01:20

Spin–Spin Coupling: Two-Bond Coupling (Geminal Coupling)

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Two NMR-active nuclei bonded to a central atom can be involved in geminal or two-bond coupling. Geminal coupling is commonly seen between diastereotopic protons in chiral molecules and unsymmetrical alkenes, among others.
The central atom need not be NMR-active because its electrons are affected by the electron polarization of the spin-active atoms. However, spin information is transmitted less effectively than in one-bond coupling, and 2J values are usually weaker than 1J values. The energy of...
1.9K
NMR Spectroscopy: Spin–Spin Coupling01:08

NMR Spectroscopy: Spin–Spin Coupling

3.6K
The spin state of an NMR-active nucleus can have a slight effect on its immediate electronic environment. This effect propagates through the intervening bonds and affects the electronic environments of NMR-active nuclei up to three bonds away; occasionally, even farther. This phenomenon is called spin–spin coupling or J-coupling. Coupling interactions are mutual and result in small changes in the absorption frequencies of both nuclei involved. While nuclei of the same element are involved...
3.6K
¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

1.7K
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.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
1.7K
¹H NMR Signal Multiplicity: Splitting Patterns01:13

¹H NMR Signal Multiplicity: Splitting Patterns

8.4K
When protons A and X are coupled, their nuclear spin energy levels are slightly modified. This is because the energy required to excite proton A to a spin state parallel to proton X is slightly different from the energy required for it to become anti-parallel to spin X. Consequently, there are two possible excitation frequencies for A (A1 and A2), depending on the spin state of X, and vice versa. The mutual nature of coupling implies that the difference between frequencies A1 and A2, indicated...
8.4K
Spin–Spin Coupling: Three-Bond Coupling (Vicinal Coupling)01:22

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

1.7K
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...
1.7K

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Magnetic Exchange Couplings with Range-Separated Hybrid Density Functionals.

Juan E Peralta1, Juan I Melo1

  • 1Department of Physics, Central Michigan University, Mt. Pleasant, Michigan 48859, and Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Cdad. Universitaria, Pab. I, 1428 Buenos Aires, Argentina and CONICET.

Journal of Chemical Theory and Computation
|December 1, 2015
PubMed
Summary
This summary is machine-generated.

We studied how Hartree-Fock range-separation impacts magnetic exchange coupling calculations in transition-metal complexes. Long-range corrected functionals like LC-ωPBE better describe metal center magnetization, mimicking Heisenberg-like behavior.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Materials Science

Background:

  • Accurate calculation of magnetic exchange couplings is crucial for understanding and designing magnetic materials.
  • Hartree-Fock range-separation is a key factor influencing the performance of density functional theory (DFT) methods.
  • Bimetallic transition-metal complexes are model systems for studying magnetic interactions.

Purpose of the Study:

  • To investigate the impact of Hartree-Fock range-separation on magnetic exchange coupling calculations.
  • To compare the performance of global hybrid and range-separated functionals for 3d bimetallic complexes.
  • To identify functionals that best describe the electronic and magnetic properties of these systems.

Main Methods:

  • Calculated magnetic exchange couplings using self-consistent energy differences.
  • Employed two global hybrid functionals: B3LYP and PBEh.
  • Utilized two range-separated functionals: HSE (short-range) and LC-ωPBE (long-range corrected).

Main Results:

  • No single functional showed clear superiority across all tested complexes when compared to experimental data.
  • The LC-ωPBE functional provided a better description of magnetization on the metallic centers.
  • LC-ωPBE yielded self-consistent solutions that more closely approximated Heisenberg-like magnetic behavior.

Conclusions:

  • Hartree-Fock range-separation significantly affects magnetic exchange coupling calculations.
  • Long-range corrected functionals, particularly LC-ωPBE, show promise for accurately describing magnetic interactions in transition-metal complexes.
  • Further studies are warranted to refine DFT functionals for predicting magnetic properties.