Observation of field-induced single-ion magnet behavior in an octahedral dysprosium complex with strong ligand field

2021 ◽  
Author(s):  
Chunyang Zhang ◽  
Mengyao Liu ◽  
Xingwei Cai ◽  
Lei Chen ◽  
Yuan-Zhong Liu ◽  
...  
Keyword(s):  
Triphenylphosphine Oxide ◽  
Ligand Field ◽  
Coordination Environment ◽  
Coordination Ability ◽  
Strong Coordination Ability ◽  
Dysprosium Complex

By employing the oxygen-containing ligands with the strong coordination ability, a mononuclear six-coordinate DyIII complex [Dy(Ph3PO)3(OPhCl2NO2)3] (1) (Ph3PO = triphenylphosphine oxide, Cl2NO2PhOH = 2,6-dichloro-4-nitrophenol) with the octahedral DyO6 coordination environment...

Retracted Article: Novel mesoporous amorphous B–N–O–H nanofoam as an electrode for capacitive dye removal from water

2017 ◽  
Vol 5 (40) ◽  
pp. 21400-21413 ◽  
Author(s):  
Ming Ming Chen ◽  
Da Wei ◽  
Wei Chu ◽  
Li Ping Hou ◽  
Dong Ge Tong
Keyword(s):  
Methylene Blue ◽  
Dye Removal ◽  
Retracted Article ◽  
Coordination Ability ◽  
Strong Coordination Ability

B–N–O–H nanofoam could capacitively separate methylene blue from other dyes owing to its strong coordination ability with methylene blue.

scholarly journals Ligand Field Effects on the Ground and Excited States of the Catalytically Active FeO2+ Species

2018 ◽  
Author(s):  
Justin K. Kirkland ◽  
Shahriar N. Khan ◽  
Bryan Casale ◽  
Evangelos Miliordos ◽  
Konstantinos Vogiatzis
Keyword(s):  
Excited States ◽  
Function Theory ◽  
Weak Field ◽  
Ligand Field ◽  
Model Complexes ◽  
Coordination Environment ◽  
Reactivity Descriptors ◽  
Field Effects ◽  
Catalytically Active ◽  
High Level

<p>We have performed high-level wave function theory calculations on bare FeO2+ and a series of non-heme Fe(IV)-oxo model complexes in order to elucidate the electronic properties and the ligand field effects on those channels. Our results suggest that a coordination environment formed by a weak field gives access to both competitive channels, yielding more reactive Fe(IV)-oxo sites. On the contrary, a strong ligand environment stabilizes only the σ-channel. Our concluding remarks will aid on the derivation of new structure-reactivity descriptors that can contribute on the development of the next generation of functional catalysts.</p>

scholarly journals Ligand Field Effects on the Ground and Excited States of the Catalytically Active FeO2+ Species

2018 ◽  
Author(s):  
Justin K. Kirkland ◽  
Shahriar N. Khan ◽  
Bryan Casale ◽  
Evangelos Miliordos ◽  
Konstantinos Vogiatzis
Keyword(s):  
Excited States ◽  
Function Theory ◽  
Weak Field ◽  
Ligand Field ◽  
Model Complexes ◽  
Coordination Environment ◽  
Reactivity Descriptors ◽  
Field Effects ◽  
Catalytically Active ◽  
High Level

<p>We have performed high-level wave function theory calculations on bare FeO2+ and a series of non-heme Fe(IV)-oxo model complexes in order to elucidate the electronic properties and the ligand field effects on those channels. Our results suggest that a coordination environment formed by a weak field gives access to both competitive channels, yielding more reactive Fe(IV)-oxo sites. On the contrary, a strong ligand environment stabilizes only the σ-channel. Our concluding remarks will aid on the derivation of new structure-reactivity descriptors that can contribute on the development of the next generation of functional catalysts.</p>

scholarly journals Spin orientation switching in layered perovskite oxyfluoride Pb3Fe2O5F2

2021 ◽  
Author(s):  
Kengo Oka ◽  
Yusuke Nambu ◽  
Masayuki Ochi ◽  
Naoaki Hayashi ◽  
Yoshihiro Kusano ◽  
...  
Keyword(s):  
Magnetic Moments ◽  
Magnetic Interaction ◽  
Molecular Magnets ◽  
Spin Reorientation ◽  
Layered Perovskite ◽  
Ligand Field ◽  
Spin Orientation ◽  
Coordination Environment ◽  
Splitting Energy ◽  
Homo Lumo

Abstract Control of spin alignment in magnetic materials is crucial for developing switching devices. In molecular magnets, magnetic anisotropy can be rationally controlled by varying their ligands that allow tuning of ligand field splitting energy. However, the inherent weak magnetic interaction between spins or spin-cluster results in spin reorientation (SR) occurring only at low temperatures. Here, we show that layered perovskite oxyfluoride Pb3Fe2O5F2 exhibits a SR transition at 380 K, with the magnetic moments changing from perpendicular to parallel to the c-axis. It is found that the SR is caused by a ferroelectric-like phase transition, where the magnetic HOMO-LUMO interaction changes upon the structural transition due to the concerted effect of the heteroleptic FeO5F coordination and the steric effect of Pb. This finding indicates that the design of spin orientation by local coordination environment, which is common in molecular magnets, can be extended to extended oxides by introducing different anions.

scholarly journals (2-Hydroxybenzoato-κO)triphenyl(triphenylphosphine oxide-κO)tin(IV)

IUCrData ◽  
2016 ◽  
Vol 1 (11) ◽  
Author(s):  
Dame Seye ◽  
Cheikh Abdoul Khadir Diop ◽  
Libasse Diop ◽  
David Renald
Keyword(s):  
Hydrogen Bond ◽  
Hydroxy Group ◽  
Title Compound ◽  
Triphenylphosphine Oxide ◽  
Carboxylate Group ◽  
Coordination Environment ◽  
Trigonal Bipyramidal Coordination ◽  
Trigonal Bipyramidal

The title compound, [Sn{C6H4(OH)COO}(C6H5)3{OP(C6H5)3}], is comprised of discrete molecules with the SnIVatom in a trigonal–bipyramidal coordination environment. The carboxylate O atom of the salicylate anion and the O atom of the triphenylphosphine oxide moiety are in the axial positions and the threeipsoC atoms occupy the equatorial positions. An intramolecular O—H...O hydrogen bond is present in the anion between the hydroxy group and the carbonyl atom O of the carboxylate group.

scholarly journals Mononuclear Dysprosium(III) Complexes with Triphenylphosphine Oxide Ligands: Controlling the Coordination Environment and Magnetic Anisotropy

Inorganics ◽  
2018 ◽  
Vol 6 (2) ◽  
pp. 61 ◽  
Author(s):  
Stuart Langley ◽  
Kuduva Vignesh ◽  
Kerey Holton ◽  
Sophie Benjamin ◽  
Gary Hix ◽  
...  
Keyword(s):  
Magnetic Anisotropy ◽  
Triphenylphosphine Oxide ◽  
Coordination Environment

scholarly journals Exploring High-Symmetry Lanthanide-Functionalized Polyoxopalladates as Building Blocks for Quantum Computing

Inorganics ◽  
2018 ◽  
Vol 6 (4) ◽  
pp. 101 ◽  
Author(s):  
José Baldoví ◽  
Aleksandar Kondinski
Keyword(s):  
Quantum Computing ◽  
Density Functional ◽  
Magnetic Behavior ◽  
Building Blocks ◽  
Electronic System ◽  
Field Analysis ◽  
Ligand Field ◽  
High Symmetry ◽  
Functional Theory ◽  
Coordination Environment

The structural, electronic, and magnetochemical properties of the star-shaped polyoxopalladate [Pd15O10(SeO3)10]10− (POPd) and its lanthanide-functionalized derivatives have been investigated on the basis of density functional theory, followed by a ligand field analysis using the Radial Effective Charge (REC) model. Our study predicts that heteroPOPd is a robust cryptand that enforces D5h symmetry around the encapsulated Ln3+ centers. This rigid coordination environment favors an interesting potential magnetic behavior in the Er and Ho derivatives, and the presence of a cavity in the structure suggests an effective insulation of the electronic system from the lattice phonons, which may be of interest for molecular spintronics and quantum computing applications.

scholarly journals Hexa-μ-acetato-chlorido(μ-N,2-dioxodobenzene-1-carboximidato)-μ3-oxido-tetrairon(III)–water (1/1) and hexa-μ-acetato-(μ-N,2-dioxodobenzene-1-carboximidato)fluorido-μ3-oxido-tripyridinetetrairon(III)–pyridine–water (1/1/0.24)

2021 ◽  
Vol 77 (10) ◽  
Author(s):  
Cassandra L. Ward ◽  
Matthew J. Allen ◽  
Jacob C. Lutter
Keyword(s):  
Acetic Acid ◽  
Water Molecule ◽  
Intermolecular Interactions ◽  
Self Assembly ◽  
Ligand Field ◽  
Coordination Environment ◽  
Halide Salt ◽  
Salicylhydroxamic Acid ◽  
Space Groups ◽  
The Difference

The title compounds, [Fe4(C2H3O2)6(C7H4O3)FO(C5H5N)3]·C5H5N·0.24H2O (1-F) and [Fe4(C2H3O2)6(C7H4O3)ClO(C5H5N)3]·H2O (1-Cl) were synthesized using a self-assembly reaction in methanol and pyridine with stoichiometric addition of salicylhydroxamic acid (H3shi), acetic acid (HOAc), and the appropriate ferric halide salt. The compounds crystallize as solvates, where 1-F has one pyridine molecule that is disordered about a twofold axis and one water molecule with an occupancy of 0.24 (2); and 1-Cl has one water molecule that is disordered over two sites with occupancies of 0.71 (1) and 0.29 (1). The space groups for each analog differ as 1-F crystallizes in Fdd2 while 1-Cl crystallizes in P21. The difference in packing is due to changes in the intermolecular interactions involving the different halides. The two molecules are mostly isostructural, differing only by the torsion of the pyrine ligands and slight orientation changes in the acetate ligands. All of the iron(III) ions are in six-coordinate octahedral ligand field geometries but each one exhibits a unique coordination environment with various numbers of O (four to six) and N (nought to two) atom donors. Bond-valence sums confirm each iron is trivalent. The hydroximate ligand is bound to three iron(III) ions using a fused chelate motif similar to those in metallacrown compounds.

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