Nicholas F. Chilton
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View article: Measurement and Analysis of Vibronic Coupling in Two Dysprosium(III) Complexes of Opposite Magnetic Anisotropy
Measurement and Analysis of Vibronic Coupling in Two Dysprosium(III) Complexes of Opposite Magnetic Anisotropy Open
The loss of magnetic memory in single‐molecule magnets (SMMs) is caused by the coupling of molecular vibrations to spin states, which plays a significant role in magnetic relaxation processes. Gaining direct evidence of vibronic coupling u…
View article: CCDC 2308872: Experimental Crystal Structure Determination
CCDC 2308872: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: <i>γ</i> effects identify preferentially populated rotamers of CH <sub>2</sub> F groups: side-chain conformations of fluorinated valine analogues in a protein
<i>γ</i> effects identify preferentially populated rotamers of CH <sub>2</sub> F groups: side-chain conformations of fluorinated valine analogues in a protein Open
Using cell-free protein synthesis, the protein G B1 domain (GB1) was prepared with uniform high-level substitution of valine by (2S,3S)-4-fluorovaline, (2S,3R)-4-fluorovaline or 4,4'-difluorovaline. The 19F nuclear magnetic resonance (NMR)…
View article: γ-effects identify preferentially populated rotamers of CH <sub>2</sub> F groups: side-chain conformations of fluorinated valine analogues in a protein
γ-effects identify preferentially populated rotamers of CH <sub>2</sub> F groups: side-chain conformations of fluorinated valine analogues in a protein Open
Using cell-free protein synthesis, the protein G B1-domain (GB1) was prepared with uniform high-level substitution of valine by (2S,3S)-4-fluorovaline, (2S,3R)-4-fluorovaline, or 4,4'-difluorovaline. The 19F nuclear magnetic resonance (NMR…
View article: Supplementary material to "γ-effects identify preferentially populated rotamers of CH <sub>2</sub> F groups: side-chain conformations of fluorinated valine analogues in a protein"
Supplementary material to "γ-effects identify preferentially populated rotamers of CH <sub>2</sub> F groups: side-chain conformations of fluorinated valine analogues in a protein" Open
View article: Re-Examination of the Relaxation Dynamics of [TbPc<sub>2</sub>][NBu<sub>4</sub>]
Re-Examination of the Relaxation Dynamics of [TbPc<sub>2</sub>][NBu<sub>4</sub>] Open
Slow magnetic relaxation in monometallic single-molecule magnets containing Kramers ions in the lanthanide series are reasonably well understood. However, less work has been performed on the non-Kramers ions of the series, especially in th…
View article: Magnetic hysteresis up to 73 K in a dysprosium cyclopentadienyl-amide single-molecule magnet
Magnetic hysteresis up to 73 K in a dysprosium cyclopentadienyl-amide single-molecule magnet Open
Single-molecule magnets (SMMs) based on dysprosocenium cations, [Dy(CpR)2]+ (CpR = substituted cyclopentadienyl), have set record effective energy barriers to magnetic reversal (Ueff) and temperatures at which open magnetic hysteresis is o…
View article: Stimuli‐Responsive Low‐Frequency Terahertz Absorption ON‐OFF Switchability in Spin‐Crossover Material
Stimuli‐Responsive Low‐Frequency Terahertz Absorption ON‐OFF Switchability in Spin‐Crossover Material Open
Thermal and optical‐induced ON‐OFF switchable materials show vast potential in various fields like sensors, spintronics, and electronic devices, but remain underexplored in the essential terahertz (THz) region. In this context, a unique 1D…
View article: Soft magnetic hysteresis in a dysprosium amide–alkene complex up to 100 kelvin
Soft magnetic hysteresis in a dysprosium amide–alkene complex up to 100 kelvin Open
Lanthanides have shown magnetic memory at both the atomic 1,2 and molecular 3,4 level. The magnetic remanence temperatures of lanthanide single-molecule magnets can surpass d -transition metal examples 5,6 , and since 2017, energy barriers…
View article: Correction to “Ab Initio Design of Molecular Qubits with Electric Field Control”
Correction to “Ab Initio Design of Molecular Qubits with Electric Field Control” Open
View article: Correction to “Approximate Hamiltonians from a Linear Vibronic Coupling Model for Solution-Phase Spin Dynamics”
Correction to “Approximate Hamiltonians from a Linear Vibronic Coupling Model for Solution-Phase Spin Dynamics” Open
View article: Inverse Design of Molecular Qudits for Quantum Circuitry
Inverse Design of Molecular Qudits for Quantum Circuitry Open
The development of molecular quantum bits (qubits) for quantum information processing is a lofty goal. While many contemporary works investigate their potential for error correction, fault-tolerance, memories, etc., there is still a lack o…
View article: In-Field and Zero-Field Relaxation Dynamics of Dysprosocenium in Solution
In-Field and Zero-Field Relaxation Dynamics of Dysprosocenium in Solution Open
Most of the work in expanding the frontiers of single-molecule magnets employs the chemical design of new molecules to increase the size of the effective barrier (Ueff) or the hysteresis temperature (TH)…
View article: <sup>31</sup>P NMR Chemical Shift Anisotropy in Paramagnetic Lanthanide Phosphide Complexes
<sup>31</sup>P NMR Chemical Shift Anisotropy in Paramagnetic Lanthanide Phosphide Complexes Open
Lanthanide (Ln) magnetic resonance imaging and chiral shift reagents generally exploit 1H NMR shifts, as paramagnetic broadening tends to preclude the use of heavier, less sensitive nuclei. Here, we report the solution and solid…
View article: Approximate Hamiltonians from a Linear Vibronic Coupling Model for Solution-Phase Spin Dynamics
Approximate Hamiltonians from a Linear Vibronic Coupling Model for Solution-Phase Spin Dynamics Open
The linear vibronic coupling (LVC) model is an approach for approximating how a molecular Hamiltonian changes in response to small changes in molecular geometry. The LVC framework thus has the ability to approximate molecular Hamiltonians …
View article: <i>Ab initio</i> electronic structure calculations of lanthanide single-molecule magnets; a practical guide
<i>Ab initio</i> electronic structure calculations of lanthanide single-molecule magnets; a practical guide Open
The description of single-molecule magnets is mired in both physics and chemistry jargon, and requires advanced theory and methods to describe their properties. This practical guide on ab initio calculations is intended to demystify the to…
View article: Direct characterisation of <i>m</i><sub><i>J</i></sub> = ±15/2 ground state in octahedral Dy(<scp>iii</scp>) single-molecule magnets
Direct characterisation of <i>m</i><sub><i>J</i></sub> = ±15/2 ground state in octahedral Dy(<span>iii</span>) single-molecule magnets Open
The magnetic ground states of two dysprosium bis-aryloxide single-molecule magnets are probed by EPR spectroscopy, magnetometry and ab initio calculations.
View article: A fluorobenzene-bound dysprosium half-sandwich dication single-molecule magnet
A fluorobenzene-bound dysprosium half-sandwich dication single-molecule magnet Open
We show that fluorobenzene-bound dicationic lanthanide complexes containing a single anionic ligand can show interesting single-molecule magnet properties, and can be useful starting materials to heteroleptic complexes containing bulky lig…
View article: Trigonal Planar Heteroleptic Lanthanide(III) Bis(silyl)amide Complexes Containing Aminoxyl Radicals and Anions
Trigonal Planar Heteroleptic Lanthanide(III) Bis(silyl)amide Complexes Containing Aminoxyl Radicals and Anions Open
Modulation of the crystal field (CF) in lanthanide (Ln) complexes can enhance optical and magnetic properties, and large CF splitting can be achieved with low coordination numbers in specific geometries. We previously reported that the hom…
View article: Strong uranium-phosphorus antiferromagnetic exchange coupling in a crystalline diphosphorus radical trianion actinide complex
Strong uranium-phosphorus antiferromagnetic exchange coupling in a crystalline diphosphorus radical trianion actinide complex Open
The dominant form of elemental nitrogen on Earth is dinitrogen, but elemental phosphorus is found predominantly as white phosphorus or other singly bonded allotropes. Thus, there is interest in studying diphosphorus derivatives, most notab…
View article: An Organometallic Erbium Bismuth Cluster Complex Comprising a Bi<sub>6</sub><sup>6–</sup> Zintl Ion
An Organometallic Erbium Bismuth Cluster Complex Comprising a Bi<sub>6</sub><sup>6–</sup> Zintl Ion Open
An organometallic erbium bismuth cluster complex, [K(THF)4]2[Cp*2Er2Bi6] (1), featuring a heterometallocubane core was isolated. The cube emerges from the rare Bi6
View article: 1.3 Å Crystal Structure of <i>E. coli</i> Peptidyl–Prolyl Isomerase B with Uniform Substitution of Valine by (2<i>S</i>,3<i>S</i>)-4-Fluorovaline Reveals Structure Conservation and Multiple Staggered Rotamers of CH<sub>2</sub>F Groups
1.3 Å Crystal Structure of <i>E. coli</i> Peptidyl–Prolyl Isomerase B with Uniform Substitution of Valine by (2<i>S</i>,3<i>S</i>)-4-Fluorovaline Reveals Structure Conservation and Multiple Staggered Rotamers of CH<sub>2</sub>F Groups Open
(2S,3S)-4-Fluorovaline (FVal) is an analogue of valine, where a single CH3 group is substituted by a CH2F group. In the absence of valine, E. coli valyl-tRNA synthetase uses FVal as a substitute, …
View article: Ab Initio Design of Molecular Qubits with Electric Field Control
Ab Initio Design of Molecular Qubits with Electric Field Control Open
Current scalable quantum computers require large footprints and complex interconnections due to the design of superconducting qubits. While this architecture is competitive, molecular qubits offer a promising alternative due to their atomi…
View article: Trigonal planar heteroleptic lanthanide(III) bis(silyl)amide complexes containing aminoxyl radicals and anions
Trigonal planar heteroleptic lanthanide(III) bis(silyl)amide complexes containing aminoxyl radicals and anions Open
Modulation of the crystal field (CF) in lanthanide (Ln) complexes can enhance optical and magnetic properties, and large CF-splitting can be achieved with low coordination numbers in specific geometries. We previously reported that the hom…
View article: 31P NMR chemical shift anisotropy in paramagnetic lanthanide phosphide complexes
31P NMR chemical shift anisotropy in paramagnetic lanthanide phosphide complexes Open
Lanthanide (Ln) magnetic resonance imaging and chiral shift reagents generally exploit 1H NMR shifts, as paramagnetic broadening tends to preclude the use of heavier, less sensitive nuclei. Here we report the solution and solid-state 31P N…
View article: Soft magnetic hysteresis in a dysprosium amide-alkene complex up to 100 K
Soft magnetic hysteresis in a dysprosium amide-alkene complex up to 100 K Open
Lanthanides have recently shown magnetic memory at both the atomic and molecular level. The temperatures at which single-molecule magnets (SMMs) show magnetic hysteresis only increased from 4 K to 14 K in nearly 25 years since the discover…
View article: <i>Tris</i>-Silanide f-Block Complexes: Insights into Paramagnetic Influence on NMR Chemical Shifts
<i>Tris</i>-Silanide f-Block Complexes: Insights into Paramagnetic Influence on NMR Chemical Shifts Open
The paramagnetism of f-block ions has been exploited in chiral shift reagents and magnetic resonance imaging, but these applications tend to focus on 1H NMR shifts as paramagnetic broadening makes less sensitive nuclei more diff…
View article: A six-legged piano stool dysprosium single-molecule magnet
A six-legged piano stool dysprosium single-molecule magnet Open
Dysprosium single-molecule magnets (SMMs) with two mutually trans- anionic ligands have shown large crystal field (CF) splitting, giving record effective energy barriers to magnetic reversal (Ueff) and hysteresis temperatures (TH). However…
View article: Coercive Fields Exceeding 30 T in the Mixed-Valence Single-Molecule Magnet (Cp<sup>iPr5</sup>)<sub>2</sub>Ho<sub>2</sub>I<sub>3</sub>
Coercive Fields Exceeding 30 T in the Mixed-Valence Single-Molecule Magnet (Cp<sup>iPr5</sup>)<sub>2</sub>Ho<sub>2</sub>I<sub>3</sub> Open
Mixed-valence dilanthanide complexes of the type (CpiPr5)2Ln2I3 (CpiPr5 = pentaisopropylcyclopentadienyl; Ln = Gd, Tb, Dy) featuring a direct Ln-Ln σ-bonding interaction have been show…
View article: Paramagnetic NMR Shifts of Tris-Hypersilanide Early f-Block Metal(III) Complexes
Paramagnetic NMR Shifts of Tris-Hypersilanide Early f-Block Metal(III) Complexes Open
The paramagnetism of f-block ions has been exploited in chiral shift reagents and magnetic resonance imaging, but these applications tend to focus on 1H NMR shifts as paramagnetic broadening makes less sensitive nuclei more difficult to st…