A5024125935- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Magnetism in coordination complexes
- Lanthanide and Transition Metal Complexes
- Crystallography and molecular interactions
- Organic and Molecular Conductors Research
- Advanced NMR Techniques and Applications
- Electron Spin Resonance Studies
- Metal-Organic Frameworks: Synthesis and Applications
- Metal-Catalyzed Oxygenation Mechanisms
- Metal complexes synthesis and properties
- Molecular Junctions and Nanostructures
- Computational Drug Discovery Methods
- Graphene research and applications
- Luminescence and Fluorescent Materials
- Quantum and electron transport phenomena
- Carbon Nanotubes in Composites
- Organometallic Complex Synthesis and Catalysis
- Porphyrin and Phthalocyanine Chemistry
- Supramolecular Chemistry and Complexes
- Advanced Condensed Matter Physics
- Tuberculosis Research and Epidemiology
- CO2 Reduction Techniques and Catalysts
- Machine Learning in Materials Science
- Advanced Chemical Physics Studies
Universitat de Barcelona
2014-2025
Robert Bosch (Germany)
2024
FC Barcelona
2015-2021
Instituto de Tecnología Química
2020-2021
Texas A&M University
2016-2019
King's College London
2018-2019
Transnational Press London
2019
Mitchell Institute
2016-2017
College Station Medical Center
2016-2017
Institut de Nanociència i Nanotecnologia de la Universitat de Barcelona
2017
Magnetic anisotropy is the property that confers to spin a preferred direction could be not aligned with an external magnetic field. Molecules exhibit high degree of can behave as individual nanomagnets in absence field, due their predisposition maintain inherent direction. Until now, it has proved very hard predict anisotropy, and consequence, most synthetic work been based on serendipitous processes search for large systems. The present shows how predicted coordination numbers electronic...
Polynuclear 3d transition metal-Gd complexes are good candidates to present large magnetocaloric effect. This effect is favored by the presence of weak ferromagnetic exchange interactions that have been investigated using methods based on Density Functional Theory. The first part study devoted dinuclear complexes, focusing nature and mechanism such interactions. two bridging ligands found more favorable for coupling than a triple-bridged assembly, especially with small M–O···O–Gd hinge...
A trigonal antiprismatic Co(<sc>ii</sc>) molecule exhibits counterion-dependent relaxation of the magnetization due to importance Raman process.
A family of isostructural, mononuclear CoII complexes with distorted trigonal bipyramidal coordination environments is reported. The degree distortion as well the overall symmetry molecules varies among members series. Different experimental procedures resulted in isolation solvomorphs (pseudopolymorphs different solvent content) for some members. Importantly, their disparate packing arrangements lead to very dynamic magnetic behavior. results magnetostructural correlations and ab initio...
Addition of a radical to the bridging tetrazine ligand Dy<sub>2</sub> complex dramatically alters magnetic properties. The undergoes relaxation <italic>via</italic> thermal pathway, whereas neutral compound relaxes quantum tunneling magnetization.
A series of heterometallic [Ln(III)(x)Cu(II)(y)] complexes, [Gd2Cu2]n (1), [Gd4Cu8] (2), [Ln9Cu8] (Ln=Gd, 3·Gd; Ln=Dy, 3·Dy), were successfully synthesized by a one-pot route at room temperature with three kinds in situ carbonyl-related reactions: Cannizzaro reaction, aldol and oxidation. This strategy led to dysprosium analogues that behaved as single-molecule magnets (SMMs) gadolinium showed significant magnetocaloric effect (MCE). In this study numerical DFT approach is proposed using...
Single-molecule magnets (SMMs), are regarded as excellent nanomaterials for high-density information storage and quantum computing. The local symmetry of the crystal field metal ion plays an important role in pursuing a high-performance SMM. Herein, two highly stable distorted hexagonal bipyramidal (quasi-D6h) Dy complexes exhibiting slow relaxation magnetization reported. A model complex with 18-crown-6 was also designed to study relationship between magnetic anisotropy symmetry. combined...
Metal-organic frameworks (MOFs) provide versatile platforms to construct multi-responsive materials. Herein, by introducing the neutral tetradentate ligand and linear dicyanoaurate(I) anion, we reported a rare cationic MOF [FeII(TPB){AuI(CN)2}]I·4H2O·4DMF (TPB = 1,2,4,5-tetra(pyridin-4-yl)benzene) with hysteretic spin-crossover (SCO) behavior near room temperature. This hybrid framework an open metal site (AuI) exhibits redox-programmable capability toward dihalogen molecules. By means of...
Two 3d–4f nanomagnets, [DyIII2CuII7] (1) and [GdIII6CuII12] (2), are synthesized under a two-step in situ reaction of picolinaldehyde. Not only the final adduct (hemiacetal), but also intermediate (gem-diol) "visualized" by X-ray single crystal diffraction. The Dy complex behaves as single-molecule magnet, while Gd exhibits significant magnetocaloric effect. Theoretical calculations employed to obtain orientation magnetic moments exchange.
Three new closely related CoII YIII complexes of general formula [Co(μ-L)(μ-X)Y(NO3 )2 ] (X- =NO3- 1, benzoate 2, or 9-anthracenecarboxylato 3) have been prepared with the compartmental ligand N,N',N''-trimethyl-N,N''-bis(2-hydroxy-3-methoxy-5-methylbenzyl)diethylenetriamine (H2 L). In these complexes, and are triply bridged by two phenoxide groups belonging to di-deprotonated (L2- ) one ancillary anion X- . The change bridging group connecting ions induces small differences in trigonally...
Cucurbit[8]uril (CB[8]) mediated assembly of extended aryl viologens (EVs) into optically tunable dimers is reported for the first time. We show that modular design and synthesis a new class π-conjugated viologen derivatives with rigid aromatic or heteroaromatic bridging units as well electron donating molecular recognition motifs enable their self-assembly 2 : complexes CB[8]. The quantitative dimerization process involving these two components in an aqueous solution enables excimer-like...
Four novel CeIII mononuclear complexes of formulas [Ce(ntfa)3(MeOH)2] (1), [Ce(ntfa)3(5,5'-Me2bipy)] (2), [Ce(ntfa)3(terpy)] (3), and [Ce(ntfa)3(bipy)2] (4), where ntfa = 4,4,4-trifluoro-1-(naphthalen-2-yl)butane-1,3-dionato, 5,5'-Me2bipy 5,5'-dimethyl-2,2'-dipyridyl, terpy 2,2':6',2″-terpyridine, bipy 2,2'-bipyridine, have been synthesized structurally characterized with displaying coordination numbers 8, 9, 10, respectively. Magnetic measurements indicate that all the show a field-induced...
The work presented herein shows the experimental and theoretical studies of a mononuclear nickel(II) complex with largest magnetic anisotropy ever reported. zero-field-splitting D parameter, extracted from fits magnetization susceptibility measurements, large value -200 cm(-1), in agreement -244 cm(-1) obtained CASPT2-RASSI method.
CartNet efficiently predicts anisotropic displacement parameters (ADPs) for molecular crystal structures, reducing computational costs and outperforming tested methods while achieving state-of-the-art accuracy across diverse datasets.
In diffraction-based crystal structure analysis, thermal ellipsoids, quantified via Anisotropic Displacement Parameters (ADPs), are critical yet challenging to determine. ADPs capture atomic vibrations, reflecting and structural properties, but traditional computation is often expensive. This paper introduces CartNet, a novel graph neural network (GNN) for efficiently predicting properties by encoding geometry into Cartesian coordinates alongside the temperature. CartNet integrates neighbour...
We present a general relation between the magnetisation blocking temperature (TB) measured using zero-field cooling/field cooling technique (ZFC/FC) and their temperature-dependent spin relaxation time obtained from ac-susceptibility magnetisation...
The strategic design of a novel curcuminoid (CCMoid), termed PA, containing pyrene units and terminal carboxylic group provides the necessary tools for its efficient immobilization on surfaces potential use as an optical chemosensor. To this end, our work robust methodology preparation CCMoid-based active with fluorescent response reusability. covalent CCMoid is obtained by reaction acidic groups PA imidazole ends previously functionalized substrates. In way, patterned whose emission could...
The impact of different alcohols on spin crossover properties is explored in a series iron( iii ) complexes.
Five new β-diketonate Ce
The impact that the anion and alkyl group has on electronic structures magnetic properties of four mononuclear Mn(III) complexes is explored in [Mn(salEen-Br)2]Y (salEen-Br = 2-{[2-(ethylamino)ethylimino]methyl}-4-Br-phenol; Y ClO4– 1 BF4–·1/3CH2Cl2 2) [Mn(salBzen-Br)2]Y (salBzen-Br 2-{[2-(benzylamino)ethylimino]methyl}-4-Br-phenol; 3 BF4– 4). X-ray [Mn(salEen-Br)2]ClO4·0.45C6H14 1-hexane, [Mn(salEen-Br)2]BF4·0.33CH2Cl2·0.15C6H14 2-dcm-hexane, 3–4 reveal they crystallize ambient conditions...