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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...
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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,...
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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.
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All atomic particles possess an intrinsic angular momentum, or 'spin'. Electrons, protons, and neutrons each have a spin value of ½, although protons and neutrons in nuclei may have higher half-integer spins owing to energetic factors.
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Valeria Bedoya1, Horacio M Pastawski2, Lucas J Fernández-Alcázar3

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Chiral Induced Spin Selectivity (CISS) enables spin polarization in chiral molecules at room temperature. This study develops a model explaining CISS in DNA and peptides, showing polarization increases with length and depends on chirality.

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Area of Science:

  • Molecular Electronics
  • Condensed Matter Physics
  • Quantum Chemistry

Background:

  • Chiral Induced Spin Selectivity (CISS) is a phenomenon where chiral molecules induce spin polarization.
  • This effect occurs without ferromagnetic contacts or strong spin-orbit coupling, emerging even at room temperature.
  • Understanding CISS is crucial for developing novel spintronic devices.

Purpose of the Study:

  • To develop a unified theoretical framework for charge and spin transport in chiral molecules.
  • To reproduce experimental observations of conductance and spin polarization in single- and double-helical systems.
  • To investigate the influence of molecular length, chirality, and temperature on CISS.

Main Methods:

  • A tight-binding framework was developed to model electron transport.
  • Electron-phonon interactions were incorporated using Einstein phonon reservoirs.
  • Spin-orbit coupling was introduced under a tunneling barrier to study spin polarization.

Main Results:

  • The model successfully reproduced spin-independent conductance-distance relationships.
  • Significant spin-conductance asymmetry was observed in single-stranded DNA, leading to 20%-40% spin polarization.
  • Spin polarization increased with molecular length and reversed with chirality, showing linear temperature dependence near room temperature.

Conclusions:

  • The developed tight-binding model provides a microscopic explanation for CISS measurements in chiral molecules.
  • The findings are applicable to various chiral systems, including DNA and peptides.
  • Further refinements can be achieved by considering specific decoherence processes and system-dependent parameters.