Zero Field Splitting

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Paul M. Lahti - One of the best experts on this subject based on the ideXlab platform.

  • Zero Field Splitting parameters of quintet 2 6 dinitrenopyridines
    Journal of Physical Organic Chemistry, 2006
    Co-Authors: Sergei V. Chapyshev, Paul M. Lahti
    Abstract:

    The Zero Field Splitting parameters of two 2,6-dinitrenopyridines were estimated to be |D/hc| ≅ 0.19–0.20 cm−1 and |E/hc| ≅ 0.064–0.066 cm−1 by lineshape simulation of frozen solution X-band ESR spectra. This large ratio of |E/D| is consistent with a dominating dipolar interaction between the two nitrene units having a relative interaction vector angle of about 114°–116°. UB3LYP/6-31G* computations of 2,6-dinitrenopyridine predict a very similar interaction vector angle. These results are quite different from analogous results observed for meta-dinitrenobenzenes. The experimental Zero-Field Splitting (zfs) and computational results indicate that the ESR spectroscopy of 2,6-dinitrenopyridines are dominated by the one-center interactions between unpaired electrons on the nitrene units (the triplet mononitrene zfs), and the relative geometry of interaction between the mononitrenes caused by the molecular geometry of the dinitrenopyridine (the interaction vector angle). Copyright © 2006 John Wiley & Sons, Ltd.

  • ZeroField Splitting parameters of quintet 2,6‐dinitrenopyridines
    Journal of Physical Organic Chemistry, 2006
    Co-Authors: Sergei V. Chapyshev, Paul M. Lahti
    Abstract:

    The Zero Field Splitting parameters of two 2,6-dinitrenopyridines were estimated to be |D/hc| ≅ 0.19–0.20 cm−1 and |E/hc| ≅ 0.064–0.066 cm−1 by lineshape simulation of frozen solution X-band ESR spectra. This large ratio of |E/D| is consistent with a dominating dipolar interaction between the two nitrene units having a relative interaction vector angle of about 114°–116°. UB3LYP/6-31G* computations of 2,6-dinitrenopyridine predict a very similar interaction vector angle. These results are quite different from analogous results observed for meta-dinitrenobenzenes. The experimental Zero-Field Splitting (zfs) and computational results indicate that the ESR spectroscopy of 2,6-dinitrenopyridines are dominated by the one-center interactions between unpaired electrons on the nitrene units (the triplet mononitrene zfs), and the relative geometry of interaction between the mononitrenes caused by the molecular geometry of the dinitrenopyridine (the interaction vector angle). Copyright © 2006 John Wiley & Sons, Ltd.

  • Zero-Field Splitting of quintet conjugated dinitrenes: 2,6-biphenylenedinitrene
    Tetrahedron Letters, 2003
    Co-Authors: Rajdeep Kalgutkar, Paul M. Lahti
    Abstract:

    Abstract 2,6-Diazidobiphenylene was synthesized and photolyzed in frozen matrix. The resulting electron spin resonance spectrum showed the formation of 2,6-biphenylenedinitrene as a quintet species with Zero Field Splitting (zfs) parameters ∣D/hc∣=0.260±0.002 cm−1, ∣E/hc∣≤0.0005 cm−1. The zfs parameters are in excellent accord with dipolar models for a quintet state produced by interaction between triplet state nitrene sites.

Willem Van Den Heuvel - One of the best experts on this subject based on the ideXlab platform.

  • communication paramagnetic nmr chemical shift in a spin state subject to Zero Field Splitting
    Journal of Chemical Physics, 2013
    Co-Authors: Alessandro Soncini, Willem Van Den Heuvel
    Abstract:

    We derive a general formula for the paramagnetic NMR nuclear shielding tensor of an open-shell molecule in a pure spin state, subject to a Zero-Field Splitting (ZFS). Our findings are in contradiction with a previous proposal. We present a simple application of the newly derived formula to the case of a triplet ground state split by an easy-plane ZFS spin Hamiltonian. When kT is much smaller than the ZFS gap, thus a single non-degenerate level is thermally populated, our approach correctly predicts a temperature-independent paramagnetic shift, while the previous theory leads to a Curie temperature dependence.

  • paramagnetic nmr chemical shift in a spin state subject to Zero Field Splitting
    arXiv: Chemical Physics, 2012
    Co-Authors: Alessandro Soncini, Willem Van Den Heuvel
    Abstract:

    We derive a general formula for the paramagnetic NMR nuclear shielding tensor of an open-shell molecule in a pure spin state, subject to a Zero-Field Splitting (ZFS). Our findings are in contradiction with a previous proposal. We present a simple application of the newly derived formula to the case of a triplet ground state split by an easy-plane ZFS spin Hamiltonian. When $kT$ is much smaller than the ZFS gap, thus a single non-degenerate level is thermally populated, our approach correctly predicts a temperature-independent paramagnetic shift, while the previous theory leads to a Curie temperature dependence.

Qun Wei - One of the best experts on this subject based on the ideXlab platform.

Canjun Wang - One of the best experts on this subject based on the ideXlab platform.

Alessandro Soncini - One of the best experts on this subject based on the ideXlab platform.

  • communication paramagnetic nmr chemical shift in a spin state subject to Zero Field Splitting
    Journal of Chemical Physics, 2013
    Co-Authors: Alessandro Soncini, Willem Van Den Heuvel
    Abstract:

    We derive a general formula for the paramagnetic NMR nuclear shielding tensor of an open-shell molecule in a pure spin state, subject to a Zero-Field Splitting (ZFS). Our findings are in contradiction with a previous proposal. We present a simple application of the newly derived formula to the case of a triplet ground state split by an easy-plane ZFS spin Hamiltonian. When kT is much smaller than the ZFS gap, thus a single non-degenerate level is thermally populated, our approach correctly predicts a temperature-independent paramagnetic shift, while the previous theory leads to a Curie temperature dependence.

  • paramagnetic nmr chemical shift in a spin state subject to Zero Field Splitting
    arXiv: Chemical Physics, 2012
    Co-Authors: Alessandro Soncini, Willem Van Den Heuvel
    Abstract:

    We derive a general formula for the paramagnetic NMR nuclear shielding tensor of an open-shell molecule in a pure spin state, subject to a Zero-Field Splitting (ZFS). Our findings are in contradiction with a previous proposal. We present a simple application of the newly derived formula to the case of a triplet ground state split by an easy-plane ZFS spin Hamiltonian. When $kT$ is much smaller than the ZFS gap, thus a single non-degenerate level is thermally populated, our approach correctly predicts a temperature-independent paramagnetic shift, while the previous theory leads to a Curie temperature dependence.