Article
Chemistry, Organic
Jorge Echeverria, Jesus Jover
Summary: The report explores a potential method based on a hydroboration/copper-catalyzed carboxylation reaction sequence to synthetically access fluorinated carboxylic acids. DFT calculations support the possibility of obtaining these compounds from simple fluorinated alkenes and gaseous carbon dioxide. This paves the way for the future preparation of this class of chemicals.
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Zhen Li, Rosario Nunez, Mark E. Light, Eliseo Ruiz, Francesc Teixidor, Clara Vinas, Daniel Ruiz-Molina, Claudio Roscini, Jose Giner Planas
Summary: In this study, we design and synthesize a series of water-stable and temperature-stable mCB-EuyTb1-y MOFs and report the tunable emission, energy transfer, and time-dependent emission of these materials. The quantum yield is significantly increased and the lifetime luminescence is enhanced and tunable, achieved by a highly effective energy transfer process. The time-dependent emission and high quantum yield provide a simple method for designing high-security anticounterfeiting materials.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Estefania del Horno, Jesus Jover, Miguel Mena, Adrian Perez-Redondo, Carlos Yelamos
Summary: By reacting [TiCp*Cl-3] with magnesium, a trinuclear mixed-valence complex is formed, which can react with dinitrogen to produce a diamagnetic compound. The reaction process can potentially be used for cyclic ammonia synthesis under ambient conditions.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Inorganic & Nuclear
Franz A. . Mautner, Florian Bierbaumer, Roland C. Fischer, Annia Tubau, Saskia Speed, Eliseo Ruiz, Salah S. Massoud, Ramon Vicente, Silvia Gomez-Coca
Summary: Four novel Ce-III mononuclear complexes with different coordination numbers have been synthesized and characterized. Magnetic measurements and analysis reveal their field-induced single-ion magnet behavior and different spin relaxation mechanisms. Multiconfigurational calculations provide additional information on the axiality of the compounds.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Oliver Loveday, Jesus Jover, Jorge Echeverria
Summary: In this study, the anion binding capabilities of perfluorinated polymercuramacrocycles were investigated using structural and computational analysis. The coordination preference of these cyclic systems towards specific Lewis bases, both anionic and neutral, were explored using the Cambridge Structural Database (CSD). Interaction energies with different electron-rich species were computed and further analyzed by energy decomposition analysis. Additionally, the natural resonance theory and natural bond orbital analyses were used to understand the key orbitals involved in the interaction and their impact on the final geometry of the adduct. Furthermore, a generalization of the findings using molecular orbital theory provided insights into the formation of the pseudo-octahedral second coordination sphere in linear Hg(II) complexes.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Julio Corredoira-Vazquez, Cristina Gonzalez-Barreira, Matilde Fondo, Ana M. Garcia-Deibe, Jesus Sanmartin-Matalobos, Silvia Gomez-Coca, Eliseo Ruiz, Enrique Colacio
Summary: A new synthetic method has been developed to isolate a series of fluoride-bridged complexes, which exhibit interesting magnetic properties and provide theoretical insights into the structure-magnetism relationship for this type of compounds.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Marina Perez-Jimenez, Jesus Campos, Jesus Jover, Santiago Alvarez, Ernesto Carmona
Summary: In this study, the coordination of E-C bonds (E = Zn, Mg, Al) to the Mo atoms of dimolybdenum complexes and the formation of dimolybdenum compounds through reactions with zincocenes were explored. The bonding mechanism of the reported H-Mo strictly equivalent to Mo-E-R rings was revealed through DFT calculations and NBO analysis.
Article
Chemistry, Physical
Mengxi Lin, Guillem Montana, Javier Blanco, Lluis Yedra, Heleen van Gog, Marijn A. van Huis, Miguel Lopez-Haro, Jose Juan Calvino, Sonia Estrade, Francesca Peiro, Albert Figuerola
Summary: This study developed a new colloidal synthetic method for the preparation of hybrid Au-Ag2X nanoparticles in a simple way. The formation of stable ternary AuAg3X2 phase through a solid-state electrochemical reaction at the solid-solid interface facilitated the selective hetero-attachment of Au and Ag2X nanoparticles in solution and stabilized the whole hybrid system.
CHEMISTRY OF MATERIALS
(2022)
Article
Chemistry, Physical
Francisco A. A. Gomez-Mudarra, Gabriel Aullon, Jesus Jover
Summary: The Cu-catalyzed Suzuki-Miyaura coupling between highly fluorinated aryl boronate esters and aryl iodides has been investigated using DFT calculations. The proposed reaction mechanism suggests that the rate-determining step is the oxidative addition of the aryl iodide to the copper catalyst. Computational studies on alternative reactions with different substituents provide a reaction barrier database that considers the electronic properties of various functional groups. Statistical learning techniques, specifically multi linear regression (MLR) modeling, reveal that both electron poor aryl boronate esters and aryl iodides result in lower reaction barriers. The combination of the reaction barrier database and MLR models allows for the generation of an electronic substrate map for estimating the reaction outcome in analogous Suzuki-Miyaura reactions between aryl boronate esters and iodobenzenes.
CATALYSIS SCIENCE & TECHNOLOGY
(2023)
Article
Chemistry, Inorganic & Nuclear
Adrian Calvo-Molina, Estefania del Horno, Jesus Jover, Adrian Perez-Redondo, Carlos Yelamos, Rosa Zapata
Summary: The synthesis, properties, and reactivity of monocyclopentadienyltitanium(III) complexes stabilized by hydridoborato (BH3R)(-) ligands are reported. The study reveals that different titanium complexes with varied structures and properties can be obtained under different reaction conditions.
Review
Chemistry, Multidisciplinary
Veacheslav Vieru, Silvia Gomez-Coca, Eliseo Ruiz, Liviu F. Chibotaru
Summary: This review discusses the synthesis methods of single-molecule magnets (SMMs) and the basic factors affecting their performance, as well as the strategies for further enhancing SMM performance. Practical approaches for designing SMMs for memory devices are also presented.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Review
Chemistry, Multidisciplinary
Aurore Van de Walle, Albert Figuerola, Ana Espinosa, Ali Abou-Hassan, Marta Estrader, Claire Wilhelm
Summary: Due to their unique physicochemical features, nanoparticles, especially magnetic nanoparticles with iron-based composition, have become effective multifunctional tools for biomedical applications. In oncology, these nanoparticles have been widely used in magnetic resonance imaging, magnetic hyperthermia, photothermal therapy, and ferroptosis induction.
MATERIALS HORIZONS
(2023)
Review
Chemistry, Multidisciplinary
Aurore Van de Walle, Albert Figuerola, Ana Espinosa, Ali Abou-Hassan, Marta Estrader, Claire Wilhelm
Summary: With their unique physicochemical features, nanoparticles, especially magnetic nanoparticles with iron-based composition, have been recognized as effective multifunctional tools for biomedical applications. This review focuses on the recent applications of iron-based nanomaterials in oncology, specifically photothermal therapy (PTT) and ferroptosis. These emerging physical and chemical methods for cancer therapy, facilitated by magnetic nanoparticles, offer versatile opportunities, combining multiple functionalities.
MATERIALS HORIZONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Raul Diaz-Torres, Theerapoom Boonprab, Silvia Gomez-Coca, Eliseo Ruiz, Guillaume Chastanet, Phimphaka Harding, David J. Harding
Summary: This study explores the alcohol effects in a series of iron(III) spin crossover complexes. The results show that even small changes in the solvent can dramatically influence the crystal packing and therefore the spin crossover properties.
INORGANIC CHEMISTRY FRONTIERS
(2022)
Article
Chemistry, Inorganic & Nuclear
Julio Corredoira-Vazquez, Cristina Gonzalez-Barreira, Matilde Fondo, Ana M. Garcia-Deibe, Jesus Sanmartin-Matalobos, Silvia Gomez-Coca, Eliseo Ruiz, Enrique Colacio
Summary: A new synthetic method has been developed to isolate dinuclear compounds with fluoride bridging, and the crystal structures and magnetic properties have been studied to explore the relationship between structure and properties.
INORGANIC CHEMISTRY
(2022)
