Article
Chemistry, Inorganic & Nuclear
Wen Lu, Yanxuan Wu, Yan-Na Ma, Feijing Chen, Xuenian Chen
Summary: A facile halogenation method has been developed for the highly selective synthesis of various types of o-carboranes using trifluoromethanesulfonic acid (HOTf) and 1,1,1,3,3,3-hexafluoro-2-propanol (HFIP) as the solvent.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Salini Senthil, Sabyasachi Chakraborty, Raghunathan Ramakrishnan
Summary: The study introduces an iterative high-throughput workflow for connectivity-preserving geometry optimization in automated chemical compound space explorations. Utilizing DFT and post-DFT methods, majority of problematic molecules were successfully troubleshooted, unstable molecules were identified, and candidates with ultralong bonds were determined.
Article
Chemistry, Multidisciplinary
Selina Schneider, Carsten von Haenisch
Summary: The compound (Dipp(2)NacNac)Ga was utilized as a trapping reagent for unstable compounds tBuSbH(2) and MeBiH2, resulting in the formation of (Dipp(2)NacNac)GaH(SbHtBu) (1) and {(Dipp(2)NacNac)GaH(BiMe)}(2) (2). Furthermore, reactions with alkylated or arylated dichloro-bismuthenes led to bridged species or dibismuthane formation.
CHEMICAL COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Liming Deng, Feng Hu, Mingyue Ma, Shao-Chu Huang, Yixing Xiong, Han-Yi Chen, Linlin Li, Shengjie Peng
Summary: Designing a well-defined metal-support interfacial bond is an effective strategy to optimize the intrinsic activity of noble metals, but it is also challenging. The developed quantum-sized metal nanoparticles anchored on nickel metal-organic framework nanohybrids demonstrate excellent hydrogen evolution reaction (HER) activity at all pH values, surpassing even commercial Pt/C and recent noble-metal catalysts. The interfacial-bond-induced electron redistribution plays a crucial role in enhancing the reaction kinetics and overall performance of the hybrids.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Andreas Stoy, Marcel Haerterich, Rian D. Dewhurst, J. Oscar C. Jimenez-Halla, Peter Endres, Maximilian Eysselein, Thomas Kupfer, Andrea Deissenberger, Torsten Thiess, Holger Braunschweig
Summary: Doubly N-heterocyclic-carbene-stabilized diborenes can react with CO2 to form dibora-beta-lactones, which can further convert to 2,4-diboraoxetan-3-ones. This study provides experimental evidence and calculations to support the proposed mechanism, while also discovering the stability of three rare hypovalent boron species.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Luka Fotovic, Nikola Bedekovic, Katarina Piculjan, Vladimir Stilinovic
Summary: The crystal structures of nine cocrystals derived from m-halogenobenzoic acids and m-halogenopyridines have been determined. The presence or absence of iodine atoms affects the ordering of the structures. The dominant interaction between neighboring molecules in the disordered structures is C-H center dot center dot center dot O hydrogen bonding.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Inorganic & Nuclear
Jovana Perez-Perez, Uvaldo Hernandez-Balderas, Diego Martinez-Otero, Monica Moya-Cabrera, Vojtech Jancik
Summary: The molecular titanosilicate was obtained from the reaction between silanol and titanium amide. The reaction of the titanosilicate with alkali metal hydroxides offers a straightforward route to the alkaline salts of titanosilicates. The compounds were characterized using X-ray diffraction studies.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Cristiana Cesari, Beatrice Berti, Francesco Calcagno, Carlo Lucarelli, Marco Garavelli, Rita Mazzoni, Ivan Rivalta, Stefano Zacchini
Summary: This study focuses on the reaction of Na[Co(CO)(4)] with different ligands M(IPr) and M(IMes) in the presence of Cu, Ag, and Au metals, resulting in the formation of various neutral and ionic heterometallic complexes. The synthesized products were characterized using spectroscopic techniques, and the molecular structures of some complexes were determined by X-ray diffraction. The catalytic performances of these bimetallic complexes were evaluated for the dehydrogenation of ammonia-borane and compared with other compounds. Additionally, DFT calculations were performed to provide information on the structure, IR spectroscopy, and thermodynamics of Co-M carbonyl clusters.
Article
Chemistry, Multidisciplinary
Jade I. Fostvedt, Jocelyne Mendoza, Sacy Lopez-Flores, Diego Alcantar, Robert G. Bergman, John Arnold
Summary: This Perspective discusses the strategy of pi-loading, which involves coordinating two or more pi-donating ligands to a single metal center, to promote reactivity at group 5 transition metal-imido groups. It is found that by comparing the competitive interaction of different ligands, the reactivity of imido groups can be enhanced. This strategy is particularly important for group 5 metals and provides new insights for studying the catalytic reactions of imido groups.
Article
Chemistry, Organic
Yuan-Ye Jiang, Xia Fan, Yu Li, Guo-Cui Ji, Peng Liu, Siwei Bi
Summary: A computational study was conducted to elucidate the mechanistic origin of switchable mechanisms and side reactions in Pd-catalyzed hydrophosphorylation of alkynes, providing theoretical clues for expanding the applicable substrate scope of hydrophosphorylation and synthesizing cyclic alkenylphosphoryl compounds.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Jia Zhang, Huayi Fang
Summary: The insertion of CO into the terminal Co-OMe bond in (Salophent-Bu)(MeOH)Co(III)(OMe) was investigated in this study. The addition of free MeO- showed a nonlinear influence on the carbonylation rate. Three reaction pathways were proposed to occur in the system, with two of them being promoted by the addition of MeO-. The synthesis and characterization of [(Salophen(t-Bu))Co-(III)(OMe)2]-, a key intermediate in one of the reaction pathways, was successful. The reactivity of (Salophen(t-Bu))(MeOH)Co(III)(COOMe) as a potential methoxy carbonyl radical-yielding reagent under light irradiation was also examined.
Article
Biochemical Research Methods
Nassima Bachir, Samir Kenouche, Jorge Martinez-Araya
Summary: This paper outlines the role of intermolecular interactions involving group 4 transition metals in stabilizing the N-NO2 trigger bonds. The results reveal that electrostatic and orbital contributions are the dominant factors in driving the assembly of the complexes. The investigations using QTAIM and IRI methods provide insights into the stability of the N-NO2 trigger bonds.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Article
Chemistry, Physical
R. Akshayan, Patrick M. Utsu, Jothimani Sabariraja, Rawlings A. Timothy, Gaddafi I. Abubakar, Jisha Mary Thomas, Thayalaraj Christopher Jeyakumar, Hitler Louis
Summary: This study employs atomistic molecular modelling to analyze the structural and bonding properties of nickel group transition metal Carbonyls with terminal substituted tin chalcogenides Complexes. The findings contribute to a better understanding of molecular structures, reactivity, and applications.
Article
Biochemical Research Methods
Nassima Bachir, Samir Kenouche, Jorge I. Martinez-Araya
Summary: This study investigates the local chemical reactivity of FOX-7 and explores the interaction between the compound and different metals. The findings suggest that the stability and charge transfers of the compound are influenced by the metal involved, and the interaction between Metallocene Methyl Cations and the compound shows potential for neutralization.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2024)
Article
Biochemistry & Molecular Biology
R. Rameshbabu Priyadharsan, Rawlings A. Timothy, Jisha Mary Thomas, Thayalaraj Christopher Jeyakumar, Rajendran Rajaram, Hitler Louis
Summary: This research investigates the theoretical properties of transition metal carbonyls coordinated with terminal germanium chalcogenides complexes. The study reveals that substituting one CO ligand with a GeX ligand slightly alters the bond angles and geometry of the complexes. It is observed that GeX acts as an effective sigma donor compared to carbonyl compounds. The energy decomposition analysis shows similar behavior for different ligands in terms of the contribution to the M-CO and M-GeX bonds.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Chemistry, Physical
Elzbieta Pedziwiatr-Werbicka, Michal Gorzkiewicz, Sylwia Michlewska, Maksim Ionov, Dzmitry Shcharbin, Barbara Klajnert-Maculewicz, Cornelia E. Pena-Gonzalez, Javier Sanchez-Nieves, Rafael Gomez, F. Javier de la Mata, Maria Bryszewska
Summary: Gene therapy is a promising approach for treating diseases, but efficient delivery systems for nucleic acids are necessary. This study evaluated the use of gold nanoparticles as siRNA delivery systems, showing that dendronization of AuNPs could be a promising way to develop carriers for anticancer gene therapy.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Biochemistry & Molecular Biology
Sara Quintana-Sanchez, Natalia Gomez-Casanova, Javier Sanchez-Nieves, Rafael Gomez, Jaroslaw Rachuna, Slawomir Wasik, Jacek Semaniak, Barbara Maciejewska, Zuzanna Drulis-Kawa, Karol Ciepluch, F. Javier de la Mata, Michal Arabski
Summary: The search for new microbicides against biofilm-forming bacteria is urgent. Cationic multivalent dendrimers have potential as antibacterials and carriers of active molecules. This study evaluated the antimicrobial activity of cationic carbosilane (CBS) dendrimers, with and without modification with polyethylene glycol (PEG), against planktonic and biofilm-forming P. aeruginosa culture. The presence of PEG reduced antibacterial activity, but combining the CBS dendrimers with endolysin improved the antimicrobial effect.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Polymer Science
Andres Cardil, Miguel Palenzuela, Juan F. Vega, Marta E. G. Mosquera
Summary: A recent study has successfully produced nano-sized macromolecular assemblies through a combined polymerization process of glycidyl methacrylate mediated by aluminum complexes. The morphological features and rheological properties of these novel nanoassemblies were investigated. The study revealed that the nanoparticles exhibited a thin disk shape on a flat surface, and their rheological behavior resembled that of un-entangled polymers.
Article
Nanoscience & Nanotechnology
Krzysztof Sztandera, Michal Gorzkiewicz, Mateusz Batal, Valeria Arkhipova, Nadezhda Knauer, Javier Sanchez-Nieves, Fco Javier de la Mata, Rafael Gomez, Evgeny Apartsin, Barbara Klajnert-Maculewicz
Summary: This study reports the incorporation of rose bengal into vesicle-like constructs of amphiphilic triazine-carbosilane dendrons and the characterization of this nanosystem. The results show that encapsulation of rose bengal enhances cellular uptake, intracellular ROS production, and phototoxicity. Thus, triazine-carbosilane dendrimersomes demonstrate high potential as drug carriers for anticancer photodynamic therapy.
INTERNATIONAL JOURNAL OF NANOMEDICINE
(2022)
Article
Green & Sustainable Science & Technology
Martina Nucci, Alejandro Nunez, Luis Manuel Frutos, Marco Marazzi
Summary: Molecular solar-thermal systems (MOST) are a new concept for storing solar energy. By using molecular switches, these systems can absorb and convert photon energy to store and release energy. Optimizing MOST requires meeting several requirements and exploring new approaches to expand energy absorption range.
ADVANCED SUSTAINABLE SYSTEMS
(2022)
Article
Polymer Science
Christian Rentero, Jesus Damian, Asier Medel, Maria Fernandez-Millan, Yolanda Rusconi, Giovanni Talarico, Tomas Cuenca, Valentina Sessini, Marta E. G. Mosquera
Summary: By studying the activity and mechanism of two non-toxic potassium compounds as catalysts for the ROP process of LLA, it was found that they can polymerize the monomer quickly, and the molecular structure and solubility of the compounds have certain effects on the polymerization process.
Article
Chemistry, Organic
Alejandro Jodra, Cristina Garcia-Iriepa, Luis Manuel Frutos
Summary: In this study, it is demonstrated that the forbidden oxirane-type photoproduct of the oxa-di-pi-methane rearrangement can be obtained by mechanochecmical control. The mechanical action affects various properties of the reaction and changes all the steps of the photorearrangement. A detailed study is necessary to predict the overall effect of applied forces on the photoreactivity.
JOURNAL OF ORGANIC CHEMISTRY
(2022)
Article
Biochemistry & Molecular Biology
Maria Sanchez-Milla, Ester Hernandez-Corroto, Javier Sanchez-Nieves, Rafael Gomez, Maria Luisa Marina, Maria Concepcion Garcia, F. Javier de la Mata
Summary: Enzyme immobilization is a powerful strategy for enzyme stabilization and recyclability. This study evaluated the immobilization effects of different dendrimers supported on silica for the protease enzyme Alcalase. Results showed that SiO2-G(0)PAMAM-NH2 exhibited the most favorable behavior. Unlike CBS supports, the enzyme immobilized on this support did not retain peptides released during digestion.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Review
Nanoscience & Nanotechnology
Francisco Javier de la Mata, Rafael Gomez, Jesus Cano, Javier Sanchez-Nieves, Paula Ortega, Sandra Garcia Gallego
Summary: This article summarizes the recent advances in the pharmaceutical applications of carbosilane dendritic molecules, showcasing their potential in various areas from therapeutics to diagnostics and prevention tools.
WILEY INTERDISCIPLINARY REVIEWS-NANOMEDICINE AND NANOBIOTECHNOLOGY
(2022)
Article
Chemistry, Physical
Alejandro Jodra, Cristina Garcia-Iriepa, Luis Manuel Frutos
Summary: The use of mechanical forces at the molecular level to modulate molecular properties has been studied. A new algorithm called LGMF has been developed to determine the optimal mechanical forces for tuning the electronic energy gap and to identify the maximum mechanical response of a molecular system to any mechanical stimulus.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Inorganic & Nuclear
Diego Jaraba Cabrera, Ryan D. Lewis, Carlos Diez-Poza, Lucia Alvarez-Miguel, Marta E. G. Mosquera, Alex Hamilton, Christopher J. Whiteoak
Summary: This study investigates the synthesis of aluminum, gallium, and indium compounds supported by a readily prepared salphen ligand and explores their structures and potential as catalysts for the synthesis of cyclic carbonates. It is demonstrated that the indium compounds are the most active catalysts, despite their lower Lewis acidity compared to aluminum compounds. A Density Functional Theory (DFT) study provides important insights into the reasons for the high activity of the indium catalyst.
DALTON TRANSACTIONS
(2023)
Review
Materials Science, Biomaterials
Kinga Skrzyniarz, Dorota Kuc-Ciepluch, Magdalena Lasak, Michal Arabski, Javier Sanchez-Nieves, Karol Ciepluch
Summary: The rise of multi-drug resistant microorganisms has led to a need for new approaches to combat them. One promising approach is the use of innovative agents that can attach to the outer layers of bacteria and cause permanent damage by penetrating the bacterial outer membrane. Highly branched polymers and dendritic systems have gained interest due to their advantages in terms of biocompatibility, antimicrobial capacity, and versatility for modification and synthesis. This review focuses on the mechanisms used by different types of dendritic polymers and their complexes to enhance their antimicrobial effect and permeabilize the bacterial outer membrane, with future challenges and potential prospects also discussed.
BIOMATERIALS SCIENCE
(2023)
Article
Polymer Science
Miguel Palenzuela, Juan F. Vega, Virginia Souza-Egipsy, Javier Ramos, Christian Rentero, Valentina Sessini, Marta E. G. Mosquera
Summary: In this study, the polymerization of limonene oxide (LO) was optimized using two different aluminium-based catalysts (AlMeX{2,6-(CHPh2)(2)-4-Bu-t-C6H2O}, where X = Me (1), Cl (2)) at room temperature. A bio-based ether, polylimonene oxide (PLO), with low molecular weight and good thermal stability, was successfully synthesized and could be used as a sustainable polymeric additive for bio-based and biodegradable polymers such as polylactic acid (PLA). Blends of PLA and PLO were prepared through melt processing to investigate the influence of PLO on the thermal, mechanical, and morphological properties of PLA. The addition of a small amount of PLO led to a significant decrease in the glass transition temperature of PLA, as well as a decrease in melting temperature and degree of crystallinity, while increasing the flexibility of PLA-based films. These results indicate strong interactions between the components, suggesting partial miscibility.
Review
Chemistry, Organic
Carlos Diez-Poza, Lucia Alvarez-Miguel, Marta E. G. Mosquera, Christopher J. J. Whiteoak
Summary: Cyclic thiocarbonates, sulfur analogues of cyclic carbonates, have been relatively underexplored despite their potential applications and intriguing reactivities. They have been used as monomers for polythiocarbonate synthesis and reactive intermediates for the preparation of sulfur containing compounds. However, the synthesis of these compounds lags behind their non-sulfur analogues. This article provides an overview of the state-of-the-art synthesis and applications of cyclic mono-, di-, and tri-thiocarbonates.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2023)
Article
Chemistry, Organic
Lucia Alvarez-Miguel, Marta E. G. Mosquera, Christopher J. Whiteoak
Summary: The study demonstrates the conversion of erucic acid from rapeseed oil into value-added compounds and presents new methods for synthesizing different cyclic compounds. These compounds have potential applications in the synthesis of bio-based polyurethane.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2022)