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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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Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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¹H NMR: Complex Splitting01:13

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A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
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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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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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Hyperfine and quadrupole interactions for Dy isotopes in DyPc2 molecules.

Aleksander L Wysocki1, Kyungwha Park1

  • 1Department of Physics, Virginia Tech, Blacksburg, VA 24061, United States of America.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|February 13, 2020
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We studied nuclear spin interactions in dysprosium phthalocyanine single-molecule magnets. Hyperfine interactions in DyPc2 cause quantum tunneling of magnetization, unlike in TbPc2, with distinct magnetic field behaviors for Dy isotopes.

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Area of Science:

  • Quantum computing and materials science
  • Investigating nuclear spin dynamics in lanthanide-based single-molecule magnets (SMMs)

Background:

  • Nuclear spin properties are crucial for magnetization dynamics and quantum bit control in SMMs.
  • Lanthanide phthalocyanine (Pc) complexes are promising for SMM applications.

Purpose of the Study:

  • To investigate the hyperfine and nuclear quadrupole interactions for 161Dy and 163Dy nuclei in DyPc2 SMMs.
  • To understand the role of these interactions in quantum tunneling of magnetization (QTM).

Main Methods:

  • Utilized multiconfigurational ab initio methods beyond density-functional theory, including spin-orbit interaction.
  • Mapped microscopic interactions onto an effective Hamiltonian using an electronic pseudo-spin representing the ground Kramers doublet.

Main Results:

  • Calculated hyperfine and nuclear quadrupole interactions for 161Dy and 163Dy are smaller than for 159Tb in TbPc2.
  • Hyperfine interaction in Dy Kramers ions induces zero-field tunnel splitting (QTM), an effect absent in TbPc2.
  • Distinct magnetic field values for avoided level crossings were predicted for 161DyPc2 and 163DyPc2.

Conclusions:

  • Nuclear spin interactions significantly influence magnetization dynamics in DyPc2 SMMs.
  • The observed QTM in DyPc2 is attributed to hyperfine interactions, differentiating it from TbPc2.
  • Experimental observation of isotope-specific magnetic field behaviors is feasible.