Article
Chemistry, Physical
Ankita Jaiswal, Brahmananda Chakraborty, Sridhar Sahu
Summary: This article presents the hydrogen storage capacity of Ar encapsulated and Li functionalized Si12C12 heterofullerene using state-of-the-art Density Functional Theory (DFT) simulations. The study reveals that Ar encapsulation enhances stability and provides a steady platform for Li decoration and H2 adsorption. The adsorption energies of sequentially hydrogen-adsorbed Si12C12Li6, Ne@Si12C12Li6, and Ar@Si12C12Li6 are compared, with H2 molecules preferring to adsorb over Li decorated Ar@Si12C12. Each Li atom decorated over Ar@Si12C12 can adsorb a maximum of 5 H-2 molecules, resulting in a gravimetric density of 9.7 wt %.
ACS APPLIED ENERGY MATERIALS
(2023)
Article
Biochemistry & Molecular Biology
Rosanna Lucignano, Ilaria Stanzione, Giarita Ferraro, Rocco Di Girolamo, Carolina Cane, Angela Di Somma, Angela Duilio, Antonello Merlino, Delia Picone
Summary: The heavy chain of human variant of ferritin (hHFt) nanocages are ideal candidates for drug delivery due to their non-immunogenicity and selective interaction with tumor cells. This study reports a new reversible disassembly procedure for hHFt under mild pH conditions, which allows for a wide range of pH values and temperatures and achieves higher protein recovery compared to existing protocols.
FRONTIERS IN MOLECULAR BIOSCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Nathasha D. Hewagama, Masaki Uchida, Yang Wang, Pawel Kraj, Byeongdu Lee, Trevor Douglas
Summary: Hierarchical organization is a fundamental feature in biological systems. Virus-like particles (VLPs) can be used to construct higher-order structures, and this study utilized coiled-coil peptide interactions to assemble highly stable, amorphous protein macromolecular framework (PMF) materials. The PMF provides a versatile platform for constructing functional higher-order catalytic materials compatible with sensitive enzymes.
Article
Materials Science, Multidisciplinary
Worasak Sukkabot
Summary: The electronic structures and optical properties of CuInTe2 semiconductors doped with III impurities were comprehensively investigated using density functional theory. It was found that dopants affect the structural parameters, reduce band gaps, and introduce optical anisotropies. Substitution of In with B, Al, and Ga extends the absorption range, providing theoretical support for solar cell applications.
PHILOSOPHICAL MAGAZINE
(2021)
Article
Chemistry, Multidisciplinary
Rakia Dhaoui, Saira Cazarez, Li Xing, Elmira Baghdadi, Justin Mulvey, Nehal Idris, Paul Hurst, M. Paula Vena, Giuseppe Di Palma, Joseph Patterson
Summary: Electron tomography is a powerful tool for investigating the 3D morphology and internal structures of protein@MOF biocomposites. This study leverages the iron oxide mineral core of horse spleen ferritin as a contrast agent to directly observe protein localization within MOFs using electron microscopy techniques.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Review
Polymer Science
Samuel Pearce, Juan Perez-Mercader
Summary: Living organisms have the ability to create complex structures through self-organization, segregation, and assembly of building blocks, crucial for their morphologies and functions; encapsulation of essential ingredients within a semi-permeable membrane is believed to be a key event in the origin of life; PISA provides a robust mechanism to address challenges associated with the emergence of life and offers potential for synthesizing objects capable of mimicking natural life behaviors.
Article
Chemistry, Physical
Jiangqian Yang, Ying He, Jiang He, Yuanshuai Liu, Huawei Geng, Shaohua Chen, Lu Lin, Meng Liu, Tiehong Chen, Qike Jiang, Bert M. Weckhuysen, Wenhao Luo, Zhijie Wu
Summary: This study successfully encapsulated nanoscale Ru clusters within high-aluminum ZSM-5 zeolite, which is of great significance for the rational design and development of zeolitic bifunctional catalysts.
Review
Chemistry, Multidisciplinary
Sonja Pullen, Jacopo Tessarolo, Guido H. Clever
Summary: Progress in metallo-supramolecular chemistry has led to the synthesis of functional nano systems and intelligent materials, with a focus on structures such as helicates, grids, links, knots, spheres, and cages. These assemblies, with nano-scale cavities, offer potential for applications as selective receptors and confined reaction environments. Recent advances include the incorporation of dedicated functionality like catalytic centers and photoswitches, allowing for stimuli control.
Article
Chemistry, Multidisciplinary
Inbal Maor, Na'ama Koifman, Ellina Kesselman, Pnina Matsanov, Ilan Shumilin, Daniel Harries, Iris Sonia Weitz
Summary: The study explores the self-assembly of molecules within nanoconfined spaces, revealing that confinement can lead to the formation of tubular scroll-like structures. Through cryo-TEM and cryo-ET analysis, the material properties of confined nanosheets are estimated using continuum theory and molecular modeling. Understanding the formation mechanism and forces governing self-assembly under nanoconfinement is crucial for controlling material properties.
Article
Nanoscience & Nanotechnology
Yue Ding, Yong Shi, Wei Xiong, Jian Heng Sun, Cheng Li, Ya Qi Zhang, Jing Guo
Summary: In this study, a CuFe-N/C bimetallic catalyst was prepared and applied for CO selective catalytic reduction of NO. The synergistic effect of bimetallic Cu-Fe sites was revealed, providing insights into the electron transfer mechanism and laying the foundation for understanding N-coordinated bimetallic site synergy and designing highly active catalysts.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Multidisciplinary Sciences
Yuzhu Zhou, Quan Zhou, Hengjie Liu, Wenjie Xu, Zhouxin Wang, Sicong Qiao, Honghe Ding, Dongliang Chen, Junfa Zhu, Zeming Qi, Xiaojun Wu, Qun He, Li Song
Summary: Developing efficient electrocatalysts for selective CO2 conversion is important. In this study, the authors demonstrate that a Ni single-atom catalyst coordinated with pyrrolic nitrogen and pyridinic nitrogen efficiently converts CO2 to CO. The catalyst shows high CO partial current density and turnover frequency, as well as excellent Faradaic efficiency of CO. The study also provides insights into the origin of the catalyst's catalytic activity.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Weiheng Huang, Xinxin Tian, Haijun Jiao, Ralf Jackstell, Matthias Beller
Summary: A novel one-pot iridium-catalyzed domino hydroxymethylation of olefins, which employs two different ligands simultaneously, is reported. Computational and experimental studies reveal different activities for the individual hydroformylation and hydrogenation steps in the presence of mono- and bidentate ligands. A catalyst system using dual ligands is introduced to facilitate the domino process. Control experiments show that the overall selectivity is kinetically controlled. Both computation and experiment elucidate the function of the two optimized ligands during the domino process.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Engineering, Aerospace
Chengwei Fei, Haotian Liu, Yatsze Choy, Lei Han, Rhea Patricia Liem
Summary: This article introduces a Hierarchical Model Updating Strategy (HMUS) for the dynamic model updating of complex assembled structures. The proposed strategy demonstrates high accuracy and efficiency in handling complex geometry, high nonlinearity, and numerous parameters.
CHINESE JOURNAL OF AERONAUTICS
(2022)
Article
Chemistry, Multidisciplinary
Maximilian Rang, Felipe Fantuzzi, Merle Arrowsmith, Ivo Krummenacher, Eva Beck, Robert Witte, Alexander Matler, Anna Rempel, Tobias Bischof, Krzysztof Radacki, Bernd Engels, Holger Braunschweig
Summary: The one-electron reduction of a cyclic (alkyl)(amino)carbene (CAAC)-stabilized arylborylene carbonyl complex yields a dimeric borylketyl radical anion, leading to a highly nucleophilic dianionic (boraneylidene)methanolate. Computational analyses support the existence of a radical anion intermediate in this process.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Chemistry, Multidisciplinary
Natanael de Sousa Sousa, Adilson Luis Pereira Silva, Augusto Cesar Azevedo Silva, Jaldyr de Jesus Gomes Varela Jr
Summary: This study investigated the adsorption of nitrogen monoxide gas on Cu-modified B12N12 nanocage for chemical sensor applications. The results showed that Cu-modifications improved the adsorption performance, and Cu@B12N12 exhibited high selectivity and sensitivity towards NO gas.
JOURNAL OF NANOPARTICLE RESEARCH
(2023)
Article
Chemistry, Multidisciplinary
Liang Chang, Nathalie Fischer-Durand, Geoffrey Gontard, Benoit Bertrand, Serge Thorimbert, Luc Dechoux
Summary: A novel dearomatization reaction for nitrogen-containing heterocycles was developed, utilizing biorenewable methyl coumalate as an efficient partner under solvent-free conditions. This reaction successfully converted nine types of basic aromatic rings into their pyrido[1,2-a] fused derivatives, with good to excellent yields. The fluorescence properties of the products were harnessed for conjugating fluorescent tags to bovine serum albumin (BSA) and immunoglobulin G.
Article
Chemistry, Inorganic & Nuclear
Emmanuel Puig, Geoffrey Gontard, Marie Noelle Rager, Hani Amouri
Summary: The study demonstrates that optically active halogenated arenes can form major diastereomers with 90% de upon reaction with metal centers. Subsequent reactions can generate related enantiopure neutral metallothioligands, leading to the construction of chiral coordination assemblies. These complexes exhibit different molecular structures and chiralities.
INORGANICA CHIMICA ACTA
(2021)
Article
Chemistry, Multidisciplinary
Etienne Levernier, Khaoula Jaouadi, Heng-Rui Zhang, Vincent Corce, Aurelie Bernard, Geoffrey Gontard, Claire Troufflard, Laurence Grimaud, Etienne Derat, Cyril Ollivier, Louis Fensterbank
Summary: Successful synthesis and characterization of phenyl silicates bearing substituted catecholate ligands have been achieved, with their reactivity explored. It was found that substitution of the catecholate moiety, notably with the 4-cyanocatecholate ligand, allows for the generation and trapping of phenyl radicals. Computational studies provided a rationale for these findings.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Chemistry, Inorganic & Nuclear
Antoine Groue, Jean-Philippe Tranchier, Marie Noelle Rager, Geoffrey Gontard, Remi Metivier, Olivier Buriez, Abderrahim Khatyr, Michael Knorr, Hani Amouri
Summary: This study describes two neutral coordination assemblies of rhodium and iridium, which exhibit a masked catecholate and a stable supramolecular structure. These complexes demonstrate emissive properties in solution and in the solid state.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Siddhartha De, Alexandrine Flambard, Buqin Xu, Lise-Marie Chamoreau, Geoffrey Gontard, Laurent Lisnard, Yanling Li, Marie-Laure Boillot, Rodrigue Lescouezec
Summary: By utilizing the cyanidocobaltate as a metalloligand, two polynuclear magnetic complexes were successfully prepared and structurally characterized via single crystal X-ray analysis. One of the complexes exhibited photomagnetic effects at low temperature, and Co-59 NMR spectroscopy was introduced for the first time to investigate molecular materials with distinct magnetic properties.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Biochemistry & Molecular Biology
Hugo Sesolis, Geoffrey Gontard, Marie Noelle Rager, Elisa Bandini, Alejandra Saavedra Moncada, Andrea Barbieri, Hani Amouri
Summary: Heteroleptic cyclometalated iridium (III) complexes containing di-pyridylamine motifs were prepared stepwise, with the di-pyridylamine ligands tuning their electronic and optical properties to generate room temperature blue phosphorescent emitters. Single and dinuclear iridium complexes were synthesized and found to exhibit blue phosphorescent emissions, while the dinuclear rhodium complex only emitted at low temperature. The x-ray molecular structure of complex 2 confirmed the target molecule formation.
Article
Chemistry, Organic
Marc Petit, Cassandre C. Bories, Geoffrey Gontard, Marion Barbazanges, Etienne Derat
Summary: We achieved an efficient regio- and chemoselective dearomatization of N-heteroarenes using hydrido-cobalt catalysts. Mild conditions were employed and the reaction exclusively produced the silyl-1,2-dihydroheteroarenes in a wide range of N-heteroarenes. Quinolines and pyridines with electron-donating and electron-withdrawing substituents were compatible with this methodology. DFT calculations, NMR spectroscopic studies, and X-ray diffraction analysis demonstrated the importance of a second silane for the final step of the reaction.
Article
Chemistry, Applied
Marcel Annereau, Franck Martial, Jeremy Forte, Geoffrey Gontard, Sebastien Blanchard, Heloise Dossmann, Michele Salmain, Vincent Corce
Summary: A series of manganese(I) tricarbonyl complexes were synthesized and characterized, which could be easily obtained from a common dimeric structure. These complexes, when reacted with imidazole derivatives, led to the formation of monomeric complexes with various functional groups. Photoactivation of these complexes resulted in the release of CO, with the mechanism of CO release explored through spectroscopic and computational methods. A manganese complex containing a more elaborate imidazole ligand was successfully synthesized, allowing for its direct incorporation in peptides.
APPLIED ORGANOMETALLIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Marion Poncet, Ang Li, Geoffrey Gontard, Lise-Marie Chamoreau, Yanling Li, Laurent Lisnard, Jurgen Von Bardeleben, Sourav Dey, Gopalan Rajaraman, Yves Journaux
Summary: The reaction of multi-bidentate oxamate-based copper(II) complexes with [Ni((i)Prtacn)Cl-2] complex has been studied. X-ray diffraction studies reveal the formation of trimetallic {CuNi2}, hexametallic {Cu2Ni4} and enneametallic {Cu3Ni6} complexes. The investigation of magnetic properties shows that Cu-Ni interactions through the oxamato bridge are in the expected range. The DFT calculations agree with the experimental results on the magnetic couplings of 1-3.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
Article
Materials Science, Multidisciplinary
Anthony Nina-Diogo, Benoit Bertrand, Serge Thorimbert, Geoffrey Gontard, Sehr Nassem-Kahn, Andrea Echeverri, Julia Contreras-Garcia, Clemence Allain, Gilles Lemercier, Eleonora Luppi, Candice Botuha
Summary: This report presents the design, synthesis, and photophysical study of two new series of promising fluorescent trisubstituted triazoles, PyOHTr and PyCOTr. The PyOHTr molecules were found to exhibit an excited state intramolecular proton transfer (ESIPT) fluorescence mechanism through ab initio theoretical calculations. These fluorescent dyes possess unique optical properties with potential applications in medicinal chemistry and materials science.
ADVANCED OPTICAL MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Cassandre Cassiopee Bories, Geoffrey Gontard, Marion Barbazanges, Gilles Lemiere, Marc Petit
Summary: In this study, a mild stereo- and regioselective dearomatization of quinolines using a low-valent HCo(N-2)(PPh3)(3) complex was reported. The authors developed conditions to selectively form high-valued 1,4-bis-borylated tetrahydroquinolines at room temperature from simple starting heteroaromatic compounds. The reaction mechanism involves a cascade pathway, and DFT calculations provided insights into the selectivity of the reaction.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Biochemistry & Molecular Biology
Yaping Cheng, Geoffrey Gontard, Abderrahim Khatyr, Michael Knorr, Hani Amouri
Summary: Luminescent N-heterocyclic carbene chloride copper (I) complexes incorporating pyrene chromophore (1-Pyrenyl-NHC-R)-Cu-Cl with different substituents (methyl or naphthyl) were synthesized and characterized. X-ray diffraction confirmed the formation of the target compounds. These compounds exhibited blue emission in both solution and solid-state at room temperature, with comparable or higher quantum yields than the parent pyrene molecule. Notably, the quantum yield was increased by almost two-fold by replacing the methyl group with a naphthyl group. These compounds show potential for applications in optical displays.
Article
Chemistry, Organic
Anissa Beghennou, Geoffrey Gontard, Heloise Dossmann, Kevin Passador, Serge Thorimbert, Vincent Corce, Candice Botuha
Summary: Efficient synthesis of original 1,6-naphthyridin-7(6H)-ones and their optical properties, including dual fluorescence, solvatochromism, acidochromism, large Stokes shifts, and high quantum yields, are described in this study. These properties make them suitable for biological applications or as luminescent devices in materials science.
ORGANIC & BIOMOLECULAR CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Antoine Groue, Jean-Philippe Tranchier, Geoffrey Gontard, Marion Jean, Nicolas Vanthuyne, Hani Amouri
Summary: Enantiopure N-heterocyclic carbene half-sandwich metal complexes have been synthesized and studied. The rhodium compound exhibits a single isomer, while the iridium compound gives rise to a pair of regioisomers. These complexes show exceptional stability and chiroptical properties in solution.
CHEMISTRY-SWITZERLAND
(2022)
Article
Chemistry, Multidisciplinary
Krishnan Thirumoorthy, Vijayanand Chandrasekaran, Andrew L. Cooksy, Venkatesan S. Thimmakondu
Summary: The dissociation pathways of Si2C5H2 molecule with a planar tetracoordinate carbon atom have been investigated theoretically, revealing different products, transition states, and an intermediate. The molecule 1 is found to be kinetically stable but remains elusive in laboratory synthesis. Energetic and spectroscopic parameters have been documented for potential identification by molecular spectroscopists.
CHEMISTRY-SWITZERLAND
(2021)