Article
Chemistry, Multidisciplinary
Aya Gomaa Abdelkader Mohamed, Enbo Zhou, Zipeng Zeng, Jiafang Xie, Dunfeng Gao, Yaobing Wang
Summary: The study demonstrates that optimization of Zn(Pb) electrocatalyst efficiently reduces CO2 to formate with controlled CO evolution selectivity, representing a significant step towards practical electrocatalysis. The alloying effect between Zn and Pb plays a crucial role in suppressing CO and achieving superior activity for a selective CO2-to-formate reduction.
Article
Chemistry, Inorganic & Nuclear
Rahman Bikas, Maria Korabik, Joaquin Sanchiz, Nader Noshiranzadeh, Prinaz Mirzakhani, Amanda Galkowska, Daria Szeliga, Anna Kozakiewicz-Piekarz
Summary: A new 1D copper(II) coordination polymer was synthesized with azido and alkoxido bridges connecting copper ions, along with the presence of Schiff base and azide ligands. Magnetic study indicated an overall ferromagnetic interaction among the copper(II) ions dominated by the coupling through the alkoxido bridge. Magnetic coupling constants were calculated by DFT calculations and compared with values from magnetic susceptibility measurements.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Tamyris T. da Cunha, Cleverton O. C. da Silveira, Vitor M. M. Barbosa, Willian X. C. Oliveira, Eufranio N. da Silva Junior, Fabio F. Ferreira, Emerson F. Pedroso, Cynthia L. M. Pereira
Summary: Three new air-stable coordination compounds containing copper and zinc coordinated with oxamate ligands were successfully synthesized and characterized. These compounds exhibit different crystal structures and magnetic behaviors, with the phenol group in the oxamate ligand leading to distinct hydrogen bond patterns in the crystal packing.
Article
Materials Science, Multidisciplinary
Jun-Wen Xu, Grant A. Riley, Justin M. Shaw, Hans T. Nembach, Andrew D. Kent
Summary: Antisymmetric exchange interactions result in nonreciprocal spin-wave propagation, leading to time-dependent phase of confined spin waves in nanostructures. A Brillouin light scattering (BLS) study was conducted on Co/Pt nanowires with strong Dzyaloshinskii-Moriya interactions, revealing a dramatic reduction in frequency shift between BLS Stokes and anti-Stokes lines in narrow wires. This reduction is explained by a model considering the chiral nature of modes, which was confirmed by experimental results.
Article
Biochemistry & Molecular Biology
Salah S. Massoud, Febee R. Louka, Madison T. Dial, Nahed N. M. H. Salem, Roland C. Fischer, Ana Torvisco, Franz A. Mautner, Kai Nakashima, Makoto Handa, Masahiro Mikuriya
Summary: Three new tripod tetradentate phenolate-amines were synthesized and characterized, along with seven related published ligands. Various complexes with different structures were synthesized using these ligands and their molecular structures were determined. The magnetic susceptibility study revealed different antiferromagnetic coupling strengths in the complexes.
Article
Chemistry, Inorganic & Nuclear
Lorena Martinez, Nicolas Veiga, Carla Bazzicalupi, Antonio Bianchi, Francesc Lloret, Carlos Kremer, Raul Chiozzonea
Summary: In this article, the synthesis and magneto-structural characterization of two new copper(II) compounds with thiocyanato and methyl(2-pyridil) ketone oxime are reported. Compound 1 is a mononuclear complex with a distorted square pyramidal coordination geometry, while compound 2 is a polymeric chain with weak intrachain antiferromagnetic coupling. Computational tools applied to a binuclear model of compound 2 reveal the structural basis modulating the magnetic behavior of thiocyanato-bridged copper(II) chains.
Article
Chemistry, Inorganic & Nuclear
Burak Ay, Rina Takano, Takayuki Ishida, Emel Yildiz
Summary: A new copper diphosphonate framework with a dual-layer structure has been synthesized and shown to be an efficient catalyst for oxidation reactions. The compound exhibits high selectivity and certain magnetic properties.
Article
Chemistry, Physical
Yoon Jung Jang, Ji Hoon Han, Kil Sik Min
Summary: This study reports the synthesis and properties of a new coordination polymer based on copper(II) ion and pmaeOH ligand. The crystal structure, magnetic behavior, and DNA cleavage effect of the polymer were characterized. The findings suggest its potential applications in molecular memory devices and DNA repair.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Michael W. Mara, Brian T. Phelan, Zhu-Lin Xie, Tae Wu Kim, Darren J. Hsu, Xiaolin Liu, Andrew J. S. Valentine, Pyosang Kim, Xiaosong Li, Shin-ichi Adachi, Tetsuo Katayama, Karen L. Mulfort, Lin X. Chen
Summary: This study elucidates the effects of metal-metal interactions in a bimetallic complex using ultrafast optical and X-ray spectroscopies. The excited-state coupling between metal centers was found to affect the properties of charge-transfer states, providing important insights for tuning photosynthetic systems.
Article
Chemistry, Multidisciplinary
Prasanta Kumar Bhaumik, Rosa M. Gomila, Antonio Frontera, Samia Benmansour, Carlos J. Gomez-Garcia, Shouvik Chattopadhyay
Summary: The hooked cross-shaped anion participates in strong CH center dot center dot center dot[Cu(N-3)(4)](2-) interactions in the pentanuclear hetero-metallic copper(II)-sodium complex. DFT calculations, MEP analysis, and NCI plot index analysis were used to analyze and characterize these interactions. Cation-pi interactions between the pentacoordinated Na-atom and the aromatic ring of the Schiff base ligand were described and compared with existing X-ray structures.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Multidisciplinary
Santosh Kumar Sahu, Prabhupada Choudhury, Pradyota Kumar Behera, Tanmayee Bisoyi, Rashmi Ranjan Sahu, Abinash Bisoyi, Koteswara Rao Gorantla, Bhabani S. Mallik, Manoj Mohapatra, Laxmidhar Rout
Summary: The study presents a new protocol for Sonogashira cross-coupling reaction using the cheap and commercially available CuSeO3·2H2O catalyst, resulting in high yields of products under mild conditions without the need for ligands. This marks the first use of an oxygen-bridged copper-based bimetallic catalyst for C-sp-C-sp2 Sonogashira cross-coupling reactions under mild conditions, demonstrating a palladium-free reaction up to a limit of 0.2 ppm.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Shi-Yu Chen, Ru-Chao Pan, Ye Liu, Xiao-Bing Lu
Summary: The bimetallic synergistic strategy involving bulky o-phenylene-bridged bimetallic alpha-diimine Ni(II) and Pd(II) catalysts has shown excellent activity in ethylene polymerization and copolymerization, producing high-molecular-weight polyethylene with desired mechanical properties. The molecular structures of bimetallic Pd(II) complexes have been elucidated by X-ray diffraction. These bimetallic catalysts provide a promising avenue for tuning polymer properties and show superior performance compared to monometallic analogues in terms of polymerization activity, molecular weight, and branching density.
Article
Chemistry, Inorganic & Nuclear
Nian-Di Yao, Xi-Lun Wang, Xiao-Qin Wang, Jun-Shen Liu, Hui Zheng
Summary: Using a new semi-rigid tetradentate ligand and two cyanometalate building blocks with different steric hindrance, two Fe2Co complexes were successfully synthesized. Magnetic measurements showed that both complexes exhibit antiferromagnetic interactions.
JOURNAL OF CLUSTER SCIENCE
(2023)
Article
Chemistry, Inorganic & Nuclear
Piermaria Pinter, Johannes Soellner, Thomas Strassner
Summary: In this study, platinum(II) bimetallic complexes with 100% quantum yield and exceptionally short radiative decay times were reported, which are in some cases up to a hundredfold faster than analogous monometallic complexes. The use of rigid and electron donating ligands in the complexes makes them efficient phosphorescent emitters at room temperature, while the natural tendency of platinum to form metallophilic interactions and aggregates helps overcome the problem of relatively long excited-state lifetimes.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2021)
Article
Physics, Multidisciplinary
Bo Gyu Jang, Minjae Kim, Sang-Hoon Lee, Wooil Yang, Seung-Hoon Jhi, Young-Woo Son
Summary: Using ab initio approaches, we found that the coupling of extended Hubbard interactions to phonons and the intersite Coulomb interaction play important roles in determining the distinctive phases of charge-ordered materials Ba1-xKxAO3 (A = Bi and Sb). By including self-consistently obtained nearest neighbor Hubbard interactions, we were able to account for various experiment features such as breathing instabilities, anomalous phonon dispersions, and the transition between charge-density wave and superconducting states, providing a minimal criterion for reliable descriptions of spontaneous charge orders in solids.
PHYSICAL REVIEW LETTERS
(2023)
Article
Chemistry, Inorganic & Nuclear
Remi Maurice
Summary: This study used advanced multiconfigurational wave function theory methods to compute the zero-field splitting of the ground S = 4 state of a tetranickel(II) complex, revealing weak ferromagnetic couplings in the system. The calculation of single-site magnetic anisotropies showed that the axes were not optimally oriented for generating a large uniaxial molecular anisotropy. Additionally, multiconfigurational calculations confirmed the weak uniaxial anisotropy of the state and revealed a significant contribution of the lowest-lying orbitally excited S = 3 states, questioning the common practice of using a single structure to compute magnetic anisotropy parameters.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Mohammed-Amine Bouammali, Nicolas Suaud, Cyril Martins, Remi Maurice, Nathalie Guihery
Summary: This paper showcases how on-site first-order spin-orbit coupling can generate giant Dzyaloshinskii-Moriya interactions in binuclear transition metal complexes, providing insight into controlling and increasing the magnitude of this interaction.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Woo Seung Ham, Abdul-Muizz Pradipto, Kay Yakushiji, Kwangsu Kim, Sonny H. Rhim, Kohji Nakamura, Yoichi Shiota, Sanghoon Kim, Teruo Ono
Summary: Dzyaloshinskii-Moriya interaction (DMI) is considered a crucial energy for specific chiral textures like magnetic skyrmions. The research mainly focuses on heavy metal/ferromagnet bilayer systems due to the absence of structural inversion symmetry and exchange energy with spin-orbit coupling. A recent study showed the formation of asymmetric bands in superlattices due to inversion symmetry breaking in stacking order, highlighting the role of bulk-like contribution and strong spin-orbit coupling affecting the bands.
NPJ COMPUTATIONAL MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
K. Nakamura, K. Nozaki, K. Hayashi, A. -M. Pradipto, M. Weinert, T. Oguchi
Summary: The magnetocrystalline anisotropy (MA) and electric-field-induced modification of MA energy of Co-Fe multilayer thin films at the MgO(001) interface were investigated using first-principles calculations and cluster expansion method. Short-range atomic-layer stackings were found to have key influences on the magnetic quantities. The physical origins underlying these trends were subsequently elucidated by band structure calculations.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2021)
Article
Chemistry, Inorganic & Nuclear
Mohammed-Amine Bouammali, Nicolas Suaud, Nathalie Guihery, Remi Maurice
Summary: The article discusses the origin and properties of the antisymmetric exchange (DMI) in specific complexes, emphasizes the importance of ab initio studies in explaining this interaction, and highlights the use of simplified structural models for more challenging calculations.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Inorganic & Nuclear
Lu Liu, Remi Maurice, Nicolas Galland, Philippe Moisy, Julie Champion, Gilles Montavon
Summary: The Pourbaix diagram is crucial for understanding the stable chemical forms of an element in different solution conditions. The construction of the Pourbaix diagram for astatine in the aqueous phase is still ongoing, and a revised version has been proposed.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
Samir Meskaldji, Lotfi Belkhiri, Remi Maurice, Karine Costuas, Boris Le Guennic, Abdou Boucekkine, Michel Ephritikhine
Summary: The magnetic properties of trinuclear Schiff base complexes M2AnLi have been theoretically investigated. The presence of covalent bonding within the Cu-O-U coordination favors superexchange coupling between the transition metal and the uranium magnetic centers, explaining the observed magnetic transition. The study of mixed ZnCuULi and Cu2ThLi complexes supports the aforementioned conclusions.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Hanna Oher, Jeremy Delafoulhouze, Eric Renault, Valerie Vallet, Remi Maurice
Summary: Protactinium, a rare actinide element, exhibits unique physico-chemical properties. This study investigates the stepwise complexation of aqueous protactinium(v) with sulfate and oxalate ligands using experimental data, chemical arguments, and computational calculations. The research highlights the challenging nature of theoretical chemistry in understanding the enigmatic behavior of protactinium.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Nadiya Zhutova, Florent Real, Valerie Vallet, Remi Maurice
Summary: This study systematically investigates the geometries, interaction energies, and bonding in basic polonium(iv) species, using gas-phase electronic structure calculations and topological analyses of electron densities. It validates a level of theory for future studies and reveals the significant spin-orbit coupling effect due to enhanced covalency in low-coordinated complexes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Lu Liu, Seyfeddine Rahali, Remi Maurice, Cecilia Gomez Pech, Gilles Montavon, Jean-Yves Le Questel, Jerome Graton, Julie Champion, Nicolas Galland
Summary: Halogen bonding is recognized as a valuable non-covalent interaction in various fields for intermolecular recognition control. The pK(BAtI) basicity scale quantifies the halogen bonding strength of astatine as the most potent halogen-bond donor element, with sulphur bases showing the highest AtI basicity. The scale can be used to enhance binding of carrier agents for targeted radionuclide therapy using At-211.
Article
Chemistry, Physical
Mariano Spivak, Coen de Graaf, Vaida Arcisauskaite, Xavier Lopez
Summary: This study investigates the effects of a gate potential on the conductance of two members of the EMAC family using a density functional approach combined with non-equilibrium Green's functions. By mimicking the electrochemical gate effect with electropositive or electronegative atoms in the unit cell, it is possible to shift molecular energy levels predictably relative to the Fermi level. Comparisons between electrochemical gate and solid-state gate show broadly comparable results in shifting energy levels and generating distinct peaks in the conductance trace.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Luis Enrique Aguilar Suarez, Coen de Graaf, Shirin Faraji
Summary: The study investigates the influence of crystal packing on electronic couplings and exciton descriptors, as well as the effects of environment on the excited states of different tetracene and DPBF dimers and trimers. The results highlight the importance of molecular disposition and environmental inclusion in determining the characteristics and yields of singlet fission processes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Inorganic & Nuclear
Almudena Notario-Estevez, Xavier Lopez, Coen de Graaf
Summary: This study investigates the molecular conduction properties of two members of the polyoxovanadate class of molecules. The Lindqvist-type POV molecule exhibits staircase conductivity, while the larger V18O42 does not. V18O42, with its many more easily attainable redox states, is potentially even more interesting from the memristive viewpoint.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Multidisciplinary
Xiaomeng Li, Yannick Rosello, Yang-Rong Yao, Jiaxin Zhuang, Xingxing Zhang, Antonio Rodriguez-Fortea, Coen de Graaf, Luis Echegoyen, Josep M. Poblet, Ning Chen
Summary: For the first time, a actinide nitride clusterfullerene, U2N@I-h(7)-C-80, is synthesized, which shows a rare unsymmetrical structure with two U=N bonds of uneven bond distances. The study also reveals that U=X=U clusters (X = C, N and O) exhibit unique bonding patterns, different from lanthanide analogs, and are of fundamental significance in understanding actinide bonding motifs.
Article
Chemistry, Inorganic & Nuclear
Mohammed-Amine Bouammali, Nicolas Suaud, Nathalie Guihery, Remi Maurice
Summary: This article investigates the mechanism of the antisymmetric exchange in copper complexes, confirming the applicability of the multispin model to trinuclear complexes and emphasizing the importance of correctly applying permutation relationships in ab initio calculations. The study also demonstrates that model parameters extracted from binuclear models can be successfully transferred to trinuclear complexes.
INORGANIC CHEMISTRY
(2022)
