Daniel Reta
YOU?
Author Swipe
View article: Synthesis, characterization and reactivity of a series of alkaline earth and rare earth iminophosphoranomethanide complexes
Synthesis, characterization and reactivity of a series of alkaline earth and rare earth iminophosphoranomethanide complexes Open
View article: Radical Formation by Direct Single Electron Transfer between Nitrobenzene and Anionic Organo Bases
Radical Formation by Direct Single Electron Transfer between Nitrobenzene and Anionic Organo Bases Open
The presence of unpaired electrons, i.e., radicals, equips organic molecules with unique magnetic and reactivity properties. However, due to the reactive nature of radicals and the nontrivial chemistry required for their preparation, stric…
View article: Radical Formation by Direct Single Electron Transfer between Nitrobenzene and Anionic Organo Bases
Radical Formation by Direct Single Electron Transfer between Nitrobenzene and Anionic Organo Bases Open
The presence of unpaired electrons in organic molecules, i.e., radicals, offers transformative magnetic and reactivity properties. However, due to the very nature of these radicals, strict electronic and structural limitations are imposed …
View article: Synthesis, characterization and reactivity of a series of alkaline earth and rare earth iminophosphoranomethanide complexes
Synthesis, characterization and reactivity of a series of alkaline earth and rare earth iminophosphoranomethanide complexes Open
Herein we report the use of the methanide ligand {CH(SiMe3)P(Ph)2=NSiMe3}– (NPC-H) in the stabilization of alkaline earth and rare earth complexes. Protonolysis of the proligand with nBu2Mg or dibenzyl precursors [M(CH2Ph)2(THF)x] (M = Ca–…
View article: Vibronic effects on the quantum tunnelling of magnetisation in Kramers single-molecule magnets
Vibronic effects on the quantum tunnelling of magnetisation in Kramers single-molecule magnets Open
View article: Promoting exchange coupling in (Cp<sup>iPr<sub>5</sub></sup>)<sub>2</sub>Gd<sub>2</sub>X<sub>3</sub> complexes
Promoting exchange coupling in (Cp<sup>iPr<sub>5</sub></sup>)<sub>2</sub>Gd<sub>2</sub>X<sub>3</sub> complexes Open
The impact of structural and chemical modifications on magnetic exchange couplings in mixed-valence gadolinium-based (Cp iPr 5 ) 2 Gd 2 I 3 compounds is investigated by means of the DFT-based decomposition method.
View article: Modulated spin dynamics of [Co<sub>2</sub>] coordination helicates <i>via</i> differential strand composition
Modulated spin dynamics of [Co<sub>2</sub>] coordination helicates <i>via</i> differential strand composition Open
A family of bis -pyrazolylpyridine ligands represents a versatile entry into [Co 2 ] triple-stranded helicates encapsulating various anionic guests, enabling to study the effects of different factors on the mechanisms of magnetic relaxatio…
View article: Accurate and Efficient Spin–Phonon Coupling and Spin Dynamics Calculations for Molecular Solids
Accurate and Efficient Spin–Phonon Coupling and Spin Dynamics Calculations for Molecular Solids Open
Molecular materials are poised to play a significant role in the development of future optoelectronic and quantum technologies. A crucial aspect of these areas is the role of spin-phonon coupling and how it facilitates energy transfer proc…
View article: Accurate and efficient spin-phonon coupling and spin dynamics calculations for molecular solids
Accurate and efficient spin-phonon coupling and spin dynamics calculations for molecular solids Open
Molecular materials are poised to play a significant role in the development future opto-electronic and quantum technologies. A crucial aspect of these areas is the role of spin-phonon coupling and how it facilitates energy-transfer proces…
View article: Impact of Finite Phonon Lifetimes on the Spin Dynamics of Single-Molecule Magnets
Impact of Finite Phonon Lifetimes on the Spin Dynamics of Single-Molecule Magnets Open
The development of single-molecule magnets (SMMs) for information storage and processing relies on compounds with long spin lifetimes, and thus requires an understanding of the spin-phonon coupling. The phonon bath itself has a central rol…
View article: Vibronic effects on the quantum tunnelling of magnetisation in Kramers single-molecule magnets
Vibronic effects on the quantum tunnelling of magnetisation in Kramers single-molecule magnets Open
Single-molecule magnets are among the most promising platforms for achieving molecular-scale data storage and processing. Their magnetisation dynamics are determined by the interplay between electronic and vibrational degrees of freedom, w…
View article: Spin–phonon coupling and magnetic relaxation in single-molecule magnets
Spin–phonon coupling and magnetic relaxation in single-molecule magnets Open
Electron–phonon coupling underlies many physical phenomena, but its microscopic origins are nuanced. This Review derives the spin–phonon interactions in molecules from first principles, and describes an implementation for molecular spin dy…
View article: CCDC 2152714: Experimental Crystal Structure Determination
CCDC 2152714: 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: CCDC 2097927: Experimental Crystal Structure Determination
CCDC 2097927: 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: Slow magnetic relaxation in Fe(<scp>ii</scp>)<i>m</i>-terphenyl complexes
Slow magnetic relaxation in Fe(<span>ii</span>)<i>m</i>-terphenyl complexes Open
Demonstration that m -terphenyls are tuneable and versatile ligands capable of inducing highly axial ligand fields upon a low-coordinate metal centre.
View article: Unparalleled selectivity and electronic structure of heterometallic [LnLn′Ln] molecules as 3-qubit quantum gates
Unparalleled selectivity and electronic structure of heterometallic [LnLn′Ln] molecules as 3-qubit quantum gates Open
A unique family of [LnLn′Ln] of heterometallic complexes with high site selectivity are suitable platforms for 3-qubit operations, with good quantum coherence attributes.
View article: Studies of the Temperature Dependence of the Structure and Magnetism of a Hexagonal-Bipyramidal Dysprosium(III) Single-Molecule Magnet
Studies of the Temperature Dependence of the Structure and Magnetism of a Hexagonal-Bipyramidal Dysprosium(III) Single-Molecule Magnet Open
The hexagonal-bipyramidal lanthanide(III) complex [Dy(OtBu)Cl(18-C-6)][BPh4] (1; 18-C-6 = 1,4,7,10,13,16-hexaoxacyclooctadecane ether) displays an energy barrier for magnetization reversal (Ueff
View article: A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets. Open data set
A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets. Open data set Open
Data supporting the original figures 2 and 3 of the related publication.
View article: A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets. Open data set
A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets. Open data set Open
Data supporting the original figures 2 and 3 of the related publication.
View article: A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets
A Cost-Effective Semi-Ab Initio Approach to Model Relaxation in Rare-Earth Single-Molecule Magnets Open
We discuss a cost-effective approach to understand magnetic relaxation in the new generation of rare-earth single-molecule magnets. It combines ab initio calculations of the crystal field parameters, of the magneto-elastic coupling with lo…
View article: Ab Initio Prediction of High-Temperature Magnetic Relaxation Rates in Single-Molecule Magnets
Ab Initio Prediction of High-Temperature Magnetic Relaxation Rates in Single-Molecule Magnets Open
Organometallic molecules based on [Dy(CpR)2]+ cations (where CpR is a substituted cyclopentadienyl anion) have emerged as clear front-runners in the search for high-temperature single-molecule ma…
View article: Ab Initio Prediction of High-Temperature Magnetic Relaxation Rates in Single-Molecule Magnets
Ab Initio Prediction of High-Temperature Magnetic Relaxation Rates in Single-Molecule Magnets Open
Organometallic molecules based on [Dy(Cp R ) 2 ] + cations have emerged as clear front-runners in the search for high-temperature single-molecule magnets. However, despite a growing family of structurally-similar molecules, these molecules…
View article: Ab Initio Prediction of High-Temperature Magnetic Relaxation Rates in Single-Molecule Magnets
Ab Initio Prediction of High-Temperature Magnetic Relaxation Rates in Single-Molecule Magnets Open
Organometallic molecules based on [Dy(CpR)2]+ cations have emerged as clear front-runners in the search for high-temperature single-molecule magnets. However, despite a growing family of structurally-simila…
View article: Eight coordinated mononuclear dysprosium complexes of heptadentate aminophenol ligands: the influence of the phenol substituents and the ancillary donors on the magnetic relaxation
Eight coordinated mononuclear dysprosium complexes of heptadentate aminophenol ligands: the influence of the phenol substituents and the ancillary donors on the magnetic relaxation Open
Distorted square antiprism Dy III SIMs of heptadentate aminophenol ligands decrease their U eff with the electron-withdrawing ability of the phenol substituents and the increasing electronegativity of auxiliary monodentate donors.
View article: Opening Magnetic Hysteresis by Axial Ferromagnetic Coupling: From Mono‐Decker to Double‐Decker Metallacrown
Opening Magnetic Hysteresis by Axial Ferromagnetic Coupling: From Mono‐Decker to Double‐Decker Metallacrown Open
Combining Ising‐type magnetic anisotropy with collinear magnetic interactions in single‐molecule magnets (SMMs) is a significant synthetic challenge. Herein we report a Dy[15‐MC Cu ‐5] ( 1‐Dy ) SMM, where a Dy III ion is held in a central …
View article: Extraction of “hidden” relaxation times from AC susceptibility data
Extraction of “hidden” relaxation times from AC susceptibility data Open
Magnetic relaxation times are the central observable in defining the characteristics of single-molecule magnets. It is not uncommon to observe multiple distinct relaxation timescales for a pure material, and sometimes only one relaxation t…
View article: Enhancing Magnetic Hysteresis in Single-Molecule Magnets by Ligand Functionalization
Enhancing Magnetic Hysteresis in Single-Molecule Magnets by Ligand Functionalization Open
Single-molecule magnets (SMMs) are molecules that can store binary data and might serve in future ultra-high-density information storage devices. This property arises from the combination of molecular shape and metal-based unpaired electro…
View article: Understanding magnetic relaxation in single-ion magnets with high blocking temperature
Understanding magnetic relaxation in single-ion magnets with high blocking temperature Open
The recent discovery of single-ion magnets with magnetic hysteresis above liquid-nitrogen temperatures placed these compounds among the best candidates to realize high-density storage devices. Starting from a prototypical dysprosocenium mo…
View article: CCDC 1964114: Experimental Crystal Structure Determination
CCDC 1964114: Experimental Crystal Structure Determination Open
View article: CCDC 1964115: Experimental Crystal Structure Determination
CCDC 1964115: Experimental Crystal Structure Determination Open