ArticlePhysical chemistry chemical physics : PCCP2018
Quantitative analysis of zero-field splitting parameter distributions in Gd(iii) complexes.
Article in Physical chemistry chemical physics : PCCP, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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18 citing papers in PubMed.
- Unlocking Gd(III) Anisotropy: Determining the Zero-Field Splitting Axes to Enhance Spin-Label Structural Analysis.Journal of the American Chemical Society · 2026Article
- Photoinduced Spin Polarization of a Gadolinium Complex.Journal of the American Chemical Society · 2026Article
- Article
- Robustness and Sensitivity of Gd(III)-Gd(III) Double Electron-Electron Resonance (DEER) Measurements: Comparative Study of High-Frequency EPR Spectrometer Designs and Spin Label Variants.Applied magnetic resonance · 2025Article
- Elucidating Polyphosphate Anion Binding to Lanthanide Complexes Using EXAFS and Pulsed EPR Spectroscopy.Inorganic chemistry · 2024Article
- Isolation and Electronic Structures of Lanthanide(II) Bis(trimethylsilyl)phosphide Complexes.Inorganic chemistry · 2024Article
- Field-domain rapid-scan EPR at 240GHz for studies of protein functional dynamics at room temperature.Journal of magnetic resonance (San Diego, Calif. : 1997) · 2024Article
- Gadolinium Spin Decoherence Mechanisms at High Magnetic Fields.The journal of physical chemistry letters · 2023Article
- Spectroscopically Orthogonal Spin Labels in Structural Biology at Physiological Temperatures.The journal of physical chemistry. B · 2023Article
- Triggered Functional Dynamics of AsLOV2 by Time-Resolved Electron Paramagnetic Resonance at High Magnetic Fields.Angewandte Chemie (International ed. in English) · 2023Article
- Increasing the Modulation Depth of GdThe journal of physical chemistry letters · 2022Article
- Off-the-Shelf Gd(NOThe journal of physical chemistry. B · 2022Article
- Design Principles for the Development of Gd(III) Polarizing Agents for Magic Angle Spinning Dynamic Nuclear Polarization.The journal of physical chemistry. C, Nanomaterials and interfaces · 2022Article
- Influence of Synthesis Conditions on Gadolinium-Substituted Tricalcium Phosphate Ceramics and Its Physicochemical, Biological, and Antibacterial Properties.Nanomaterials (Basel, Switzerland) · 2022Article
- Versatile Para-Substituted Pyridine Lanthanide Coordination Complexes Allow Late Stage Tailoring of Complex Function.Chemistry (Weinheim an der Bergstrasse, Germany) · 2021Article
- The role of substituted pyridine Schiff bases as ancillary ligands in the optical properties of a new series ofRSC advances · 2021Article
- A Two-Armed Probe for In-Cell DEER Measurements on Proteins*.Chemistry (Weinheim an der Bergstrasse, Germany) · 2020Article
- High-sensitivity GdMagnetic resonance (Gottingen, Germany) · 2020Article
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11 authors.
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Abstract
The magnetic properties of paramagnetic species with spin S > 1/2 are parameterized by the familiar g tensor as well as "zero-field splitting" (ZFS) terms that break the degeneracy between spin states even in the absence of a magnetic field. In this work, we determine the mean values and distributions of the ZFS parameters D and E for six Gd(iii) complexes (S = 7/2) and critically discuss the accuracy of such determination. EPR spectra of the Gd(iii) complexes were recorded in glassy frozen solutions at 10 K or below at Q-band (∼34 GHz), W-band (∼94 GHz) and G-band (240 GHz) frequencies, and simulated with two widely used models for the form of the distributions of the ZFS parameters D and E. We find that the form of the distribution of the ZFS parameter D is bimodal, consisting roughly of two Gaussians centered at D and -D with unequal amplitudes. The extracted values of D (σD) for the six complexes are, in MHz: Gd-NO3Pic, 485 ± 20 (155 ± 37); Gd-DOTA/Gd-maleimide-DOTA, -714 ± 43 (328 ± 99); iodo-(Gd-PyMTA)/MOMethynyl-(Gd-PyMTA), 1213 ± 60 (418 ± 141); Gd-TAHA, 1361 ± 69 (457 ± 178); iodo-Gd-PCTA-[12], 1861 ± 135 (467 ± 292); and Gd-PyDTTA, 1830 ± 105 (390 ± 242). The sign of D was adjusted based on the Gaussian component with larger amplitude. We relate the extracted P(D) distributions to the structure of the individual Gd(iii) complexes by fitting them to a model that superposes the contribution to the D tensor from each coordinating atom of the ligand. Using this model, we predict D, σD, and E values for several additional Gd(iii) complexes that were not measured in this work. The results of this paper may be useful as benchmarks for the verification of quantum chemical calculations of ZFS parameters, and point the way to designing Gd(iii) complexes for particular applications and estimating their magnetic properties a priori.
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