Publisher's Note: “Joint analysis of ESR lineshapes and 1H NMRD profiles of DOTA-Gd derivatives by means of the slow motion theory” [J. Chem. Phys. 134, 024508 (2011)]

Kruk, Danuta; Kowalewski, Józef; Tipikin, D. S.; Freed, Jack H.; Mościcki, M.; Mielczarek, Adam; Port, Marc

doi:10.1063/1.3560530

Cited by 6 publications

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“…22 However, the main hurdle comes with the large Liouville space when electron spin couples up to five nuclear spins as is the case for Cu(II) heme-protein.…”

Section: Q3mentioning

confidence: 99%

Cu(ii)–porphyrin molecular dynamics as seen in a novel EPR/Stochastic Liouville equation study

Hakansson

Nguyen

Nair

et al. 2013

Phys. Chem. Chem. Phys.

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“…22 However, the main hurdle comes with the large Liouville space when electron spin couples up to five nuclear spins as is the case for Cu(II) heme-protein.…”

Section: Q3mentioning

confidence: 99%

Cu(ii)–porphyrin molecular dynamics as seen in a novel EPR/Stochastic Liouville equation study

Hakansson

Nguyen

Nair

et al. 2013

Phys. Chem. Chem. Phys.

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“…However, the principal axis sys- The concept of applying the stochastic Liouville equation lies in forming an (in principle) innite basis set {|O i )} constructed from the relevant degrees of freedom of the system in this case distortion (|ABC)), rotation (|LKM )) and spin (|Σσ)) variables: |O i ) = |ABC) ⊗ |LKM ) ⊗ |Σσ) [4,6,8,14,22].…”

Section: Nmrd and Esr Beyond The Perturbation Limitmentioning

confidence: 99%

“…It has also been extended to include relative translational motion of the electron and nuclear spin (outer-sphere PRE) [13]. Recently, the slow motion theory has been adopted to ESR lineshape analysis [14] and used for a joint analysis of multifrequency ESR spectra and NMRD for selected Gd 3+ complexes [14]. The sensitivity of ESR spectra for such systems to the anisotropy of molecular tumbling has been discussed elsewhere [15,16].…”

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confidence: 99%

“…In addition we show examples of ESR spectra for S = 3 (as an example of integer spin quantum numbers) and show the role of ZFS rhombicity; until now the slow motion theory has been applied to obtain ESR spectra only for S = 7/2 [14,22].…”

mentioning

confidence: 99%

“…It is important to keep in mind the sensitivity of NMRD to the anisotropic tumbling in joint analysis of ESR and NMRD data [14] (even though the ESR spectra remain unaected). In addition we show examples of ESR spectra for S = 3 (as an example of integer spin quantum numbers) and show the role of ZFS rhombicity; until now the slow motion theory has been applied to obtain ESR spectra only for S = 7/2 [14,22].…”

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NMR Relaxation and ESR Lineshape of Anisotropically Rotating Paramagnetic Molecules

et al. 2012

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The role of anisotropic rotation for electron spin resonance lineshape and nuclear magnetic relaxation dispersion proles for paramagnetic molecules with electron spin quantum number S ≥ 1 is discussed. The ESR spectra and nuclear magnetic relaxation dispersion proles are calculated by means of an approach based on the stochastic Liouville equation and referred to in the literature as Swedish slow motion theory. This description is valid for arbitrary motional conditions and interaction strengths. Molecular tumbling inuences the ESR spectra by modulating zero eld splitting interactions. The nuclear spin relaxation is aected by the rotational motion in a twofold way: via the electron spin dynamics and as a direct source of modulations of the electron-nuclear dipoledipole interactions. For coinciding principal axes systems of the permanent (residual, static) zero eld splitting and rotational tensors the ESR lineshape is not aected by rotational anisotropy. Rotational anisotropy is important for nuclear relaxation as it is inuenced by molecular rotation not only via the electron spin dynamics, but also directly by modulations of the electron spinnuclear spin dipoledipole interaction (when the dipoledipole and zero eld splitting frames do not coincide). The anisotropy eects depend strongly on the relative orientation of the dipoledipole and permanent zero eld splitting axes. Nevertheless, a dierent scenario is also possible. When the diusion axis coincides with the dipoledipole axis (but not with the principal axis system of the permanent zero eld splitting), the nuclear spin relaxation as well as the ESR lineshape, become sensitive to the rotational anisotropy. The possible dependence of the ESR lineshape and nuclear spin relaxation on the rotational anisotropy should be carefully considered when attempting a joint analysis of ESR and nuclear magnetic relaxation dispersion results for paramagnetic molecules.

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Chapter 2. Computational approaches for simulating motional EPR spectra

Oganesyan¹

2014

Electron Paramagnetic Resonance

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Publisher's Note: “Joint analysis of ESR lineshapes and 1H NMRD profiles of DOTA-Gd derivatives by means of the slow motion theory” [J. Chem. Phys. 134, 024508 (2011)]

Cited by 6 publications

References 0 publications

Cu(ii)–porphyrin molecular dynamics as seen in a novel EPR/Stochastic Liouville equation study

Cu(ii)–porphyrin molecular dynamics as seen in a novel EPR/Stochastic Liouville equation study

NMR Relaxation and ESR Lineshape of Anisotropically Rotating Paramagnetic Molecules

Chapter 2. Computational approaches for simulating motional EPR spectra

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