Article
Materials Science, Multidisciplinary
Yufei Xue, Lei Gao, Yujiao Ye, Shihao He, Li Jiang, Yuan Tian, Weina Ren, Xuxia Shai, Tingting Wei, Chunhua Zeng, Hua Wang
Summary: This paper reports a novel class of group-11 chalcogenide MX (M = Cu, Ag, Au; X = S, Se, Te) monolayers based on first-principles calculations, which demonstrate significant application potential as polarized metals and visible-light-driven photo-catalysts.
SCIENCE CHINA-MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Iori Inoue, Koji Yamamoto, Shigeyoshi Sakaki, Tetsuro Murahashi
Summary: The formation of a heterometallic M-M' bond is crucial in constructing atomically precise bimetallic clusters and materials. By utilizing a sandwich framework of pi-conjugated unsaturated hydrocarbon ligands, a unique coordination environment is created that facilitates the unusual coupling of d(8) Rh-I and d(10) M-O (M=Pd, Pt), allowing the formation of a d sigma-type Rh-Pd bond.
CHEMISTRY-A EUROPEAN JOURNAL
(2021)
Article
Biochemistry & Molecular Biology
Cristiana Cesari, Beatrice Berti, Francesco Calcagno, Cristina Femoni, Marco Garavelli, Maria Carmela Iapalucci, Ivan Rivalta, Stefano Zacchini
Summary: The study revealed a case of polymerization isomerism in cluster chemistry when [Co(CO)(4)](-) reacts with M(I) compounds (M = Cu, Ag, Au), resulting in the formation of trinuclear clusters with unique molecular structures. This phenomenon was further explored both experimentally and theoretically, demonstrating that dimerization occurs in the solid state only with Ag species, while Cu and Au species exist as monomers.
Article
Chemistry, Inorganic & Nuclear
Rebeca Lara Garnica, Raquel J. Rama, Isabelle Chambrier, Gabriele Agonigi, David L. Hughes, Elena Lalinde, Manfred Bochmann, Julio Fernandez-Cestau
Summary: The syntheses and structures of a series of complexes based on the (CC)-C-?-chelated Au(III) unit were reported. The X-ray structures revealed varied dispositions determined by the different coordination modes of Ag(I) or Cu(I). The complexes showed bright photoluminescence in the solid state and in PMMA films, dominated by (IL)-I-3((CC)-C-?) transitions with indirect effects from the rest of the molecules.
INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Cristiana Cesari, Marco Bortoluzzi, Francesca Forti, Lisa Gubbels, Cristina Femoni, Maria Carmela Iapalucci, Stefano Zacchini
Summary: In this study, the reactions between [HRu3(CO)(11)](-) and Cu, Ag, and Au compounds were investigated, resulting in the formation of two-dimensional molecular alloy clusters. Additionally, various products were obtained through reactions with PPh3, and some of these compounds were isolated and characterized. The molecular structures of the compounds and the metal-metal bonding within them were determined using X-ray diffraction and density functional theory calculations. Furthermore, the [NEt4](+) salts of the compounds were tested as catalyst precursors for transfer hydrogenation reactions.
INORGANIC CHEMISTRY
(2022)
Article
Chemistry, Physical
H. Farrokhpour, M. Gerami
Summary: This study investigates the interaction between M@Au-12 nanoclusters and different forms of cysteine mediated by the formation of Au-S bond, considering the type of core-metal (M = Au, Ag, Pd, and Pt). The adsorption energy, adsorption mode, strength of the Au-S bond, and IR spectrum of cysteine are also considered. The results suggest that the type of core-metal atoms influences the interaction between cysteine and the core-shell nanoparticles.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Multidisciplinary
Werner E. van Zyl, C. W. Liu
Summary: This article describes the formation of superatoms by nanoclusters of Group 11 metals stabilized by dichalcogenido and hydrido ligands, and their relationship with precursor hydrido clusters. It is found that the formation of superatoms involves the loss of hydrides and release of H-2 gas, indicating internal self-redox reactions that require a similar core structure.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Engineering, Environmental
Bingxiang Wang, Kaiyan Wu, Tonghe Liu, Zekang Cheng, Yi Liu, Yongfeng Liu, Yuzhong Niu
Summary: A series of bifunctional polysilsesquioxanes (ASPSS) microspheres with adjustable porous structure and functional group content were synthesized. These microspheres showed high efficiency in removing Hg(II) and Ag(I) from water systems and exhibited good selectivity. They also demonstrated good removal performance for Hg(II) and Ag(I) from simulated industrial wastewater. This study is of great significance for reducing water pollution and protecting aquatic ecosystems.
JOURNAL OF HAZARDOUS MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Wei Shangguan, Cuixia Yan, Wenqing Li, Chen Long, Liming Liu, Chenchen Qi, Qiuyang Li, Yan Zhou, Yurou Guan, Lei Gao, Jinming Cai
Summary: A new class of two-dimensional semiconductor materials with a wide band gap, excellent stability, and high mobility has been discovered. These materials have great potential for applications in optics and electronic devices.
Article
Crystallography
Heba Y. Zahran, El Sayed Yousef, Mohammed S. Alqahtani, Manuela Reben, Hamed Algarni, Ahmad Umar, Hasan B. Albargi, Ibrahim S. Yahia, Nehal Sabry
Summary: This study aims to analyze photon attenuation in five different ternary and binary iodide compounds using Phy-X/PSD software. The mass attenuation coefficient, linear attenuation coefficient, half-value layer, tenth-value layer, and mean free path were calculated for Cu2HgI4, Ag2HgI4, CuI, AgI, and HgI samples. Additionally, parameters such as total atomic cross-sections, effective atomic numbers, and exposure buildup factors were determined. The data obtained from this study can be beneficial for research on gamma attenuation.
Article
Engineering, Chemical
Liping Luan, Bentian Tang, Yongfeng Liu, Aili Wang, Beibei Zhang, Wenlong Xu, Yuzhong Niu
Summary: This study developed sulfur-functionalized PAMAM dendrimer/magnetic Fe3O4 hybrid materials for efficient capturing of Hg(II) and Ag(I) from water solution. The hybrid materials exhibited good adsorption selectivity and could be regenerated for practical reuse.
SEPARATION AND PURIFICATION TECHNOLOGY
(2021)
Article
Chemistry, Physical
Rafal Wysokinski, Wiktor Zierkiewicz, Mariusz Michalczyk, Steve Scheiner
Summary: The possibility of interactions between MX3- anions was assessed through ab initio calculations in gas phase, water, and ethanol solutions, revealing two different dimer types. The relative stabilities of these structures are influenced by the nature of the central M atom, the halogen substituent, and the presence of solvent. The interaction and binding energies are relatively small, generally not exceeding 10 kcal mol(-1).
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Hamed Akbarzadeh, Esmat Mehrjouei, Amir Nasser Shamkhali, Mohsen Abbaspour, Cobra Izanloo, Maliheh Kamrani
Summary: MD simulations were used to study the effects of various metallic frames on the concavity endurance of Pd-M core-frame concave nanocubes, revealing that stability is influenced by cohesive/surface energies and diffusive ability of frame atoms. Copper, silver, and gold frames provided the lowest stable concave structures, while nickel and platinum frames created the highest stability for concave structure. Additionally, the stability of concave structures increased with overall nanoparticle size and frame size.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Ravinder Pooja, Ravinder Pawar
Summary: The structure, stability, and properties of M@C-18 complexes were investigated using DFT calculations. The results showed that Cu@C-18, Ag@C-18, and Au@C-18 complexes preserve the ground state structure of C-18 to a substantial extent. Among them, only Au@C-18 has a stable D-9h structure.
JOURNAL OF COMPUTATIONAL CHEMISTRY
(2023)
Article
Chemistry, Physical
K. N. Brinda, Zhoveta Yhobu, Jan Grzegorz Malecki, Rangappa S. Keri, R. Geetha Balakrishna, D. H. Nagaraju, Srinivasa Budagumpi
Summary: An organized strategy is revealed to control steric and electronic parameters of N-heterocyclic carbene (NHC) Ag (5-10), Au (11/12), and Ni (13/14) complexes as molecular electrocatalysts for the hydrogen evolution reaction (HER) from water. The films of complexes 10, 13, and 14 exhibited improved activity with low overpotential and high current density. The durability test showed a lower decay rate for complexes 10 and 14 after 200 cycles.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2023)
Article
Chemistry, Multidisciplinary
Craig A. Peeples, Ahmet Cetinkaya, Patrik Tholen, Franz-Josef Schmitt, Yunus Zorlu, Kai Bin Yu, Ozgur Yazaydin, Jens Beckmann, Gabriel Hanna, Andog Yucesan
Summary: In this study, a microporous, three-dimensional phosphonate metal-organic framework was synthesized, with unique inorganic building units and band gaps determined through various calculations, including DFT. The presence of specific copper atoms in the framework contributes to lowering the overall band gap.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Inorganic & Nuclear
Daniel Duvinage, Marvin Janssen, Enno Lork, Hansjoerg Gruetzmacher, Stefan Mebs, Jens Beckmann
Summary: By employing bulky m-terphenyl substituents for kinetic stabilization, the isolation of diarylantimony and diarylbismuth phosphaethynolates was achieved. The structures of these compounds were fully characterized crystallographically and spectroscopically, and further analyzed using DFT methods.
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
(2022)
Article
Chemistry, Inorganic & Nuclear
Daniel Duvinage, Lorraine A. Malaspina, Simon Grabowsky, Stefan Mebs, Jens Beckmann
Summary: In this study, the molecular and electronic structures of five divalent bis(m-terphenyl)element cations were investigated using experimental and computational methods. The preparation and characterization of some of these cations have been previously reported, while one was prepared and characterized for the first time. Quantum chemical calculations were used to analyze their electronic structures and compare them to a similar group of compounds previously studied. The results showed that these compounds have high fluoride ion affinities, classifying them as Lewis superacids.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Samuel R. Baird, Emanuel Hupf, Ian C. Watson, Michael J. Ferguson, Eric Rivard
Summary: A tetramer shaped indium(I) organometallic compound supported by anionic N-heterocyclic olefin ligands is reported. The monomeric unit of this compound shows both Lewis acidic and basic properties at indium, and the steric profile of the N-heterocyclic olefin ligand enables the isolation of a rare monomeric imide.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Multidisciplinary
Daniel Duvinage, Farzin Mostaghimi, Mattis Damrath, Julian Spils, Pascal Komorr, Danila S. S. Odintsov, Matvey Fedin, Leonid A. A. Shundrin, Stefan Mebs, Jens Beckmann
Summary: Sterically encumbered bis(m-terphenyl)chalcogenides were synthesized by reacting the chalcogen tetrafluorides with m-terphenyl lithium. The radical cation [(2,6-Mes(2)C(6)H(3))(2)Te][B(C6F5)(4)] was obtained and fully characterized through single-electron oxidation. However, the electrochemical oxidation of the lighter homologs (2,6-Mes(2)C(6)H(3))(2)E (E=S, Se) was irreversible and impaired by rapid decomposition.
CHEMISTRY-A EUROPEAN JOURNAL
(2023)
Article
Chemistry, Physical
Elena A. Chulanova, Ekaterina A. Radiush, Nikolay A. Semenov, Emanuel Hupf, Irina G. Irtegova, Yulia S. Kosenkova, Irina Yu. Bagryanskaya, Leonid A. Shundrin, Jens Beckmann, Andrey V. Zibarev
Summary: By employing CV/EPR measurements, DFT calculations, and QTAIM and ELI-D analyses, we have observed that the molecular electron affinities (EAs) of 2,1,3-benzochalcogenadiazoles and C6H2R2N2E increase as the Allen electronegativities and electron affinities of the E and non-hydrogen R (except Cl) atoms decrease. DFT calculations also reveal that the electron capture process results in increasing (sic)G values with higher atomic numbers of the E and R atoms, while positive (sic)S has a negligible effect. Our findings suggest that this counterintuitive EA increase is attributed to the more effective charge/spin delocalization in the radical anions of heavier derivatives due to contributions from diffuse p-AOs of the heavier E and R atoms, which may have a broad significance.
Article
Chemistry, Multidisciplinary
Elena A. Chulanova, Ekaterina A. Radiush, Yaser Balmohammadi, Jens Beckmann, Simon Grabowsky, Andrey V. Zibarev
Summary: Five new charge-transfer (CT) complexes of structurally varied 1,2,5-chalcogenadiazoles with tetrathiafulvalenes were obtained and characterized. These complexes are weakly bonded by predominantly electrostatic interactions with contributions from dispersion interactions.
Article
Chemistry, Physical
Stefan Mebs, Jens Beckmann
Summary: A study found that methane can be captured with a light atom molecule containing C, H, Si, O, and B atoms. By using a specific ligand system, it was possible to create Lewis acidic sites within a cationic cage structure, allowing the methane to be captured and activated.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Marvin Janssen, Stefan Mebs, Jens Beckmann
Summary: This article compares the newly prepared and fully characterized stibenium and bismuthenium ions with previously communicated phosphenium and arsenium ions and bis(m-terphenyl) pnictogenium ions, finding that the choice of aryl substituents significantly affects molecular and electronic structures.
Article
Chemistry, Physical
Emanuel Hupf, Florian Kleemiss, Tobias Borrmann, Rumpa Pal, Joanna M. M. Krzeszczakowska, Magdalena Woinska, Dylan Jayatilaka, Alessandro Genoni, Simon Grabowsky
Summary: In X-ray constrained wavefunction (XCW) fitting, external information is incorporated into the isolated-molecule wavefunction to extract electron correlation and polarization effects accurately. This method is validated by comparing to theoretical reference calculations, and it is shown that fitting to single-crystal x-ray diffraction measurements can provide qualitatively similar results and separate the physical effects despite their inherent convolution in the experiment. The XCW fitting also has a significant impact on the exchange-correlation potentials, which could be used for method development in quantum chemistry, albeit with some remaining challenges.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Stefan Mebs, Jens Beckmann
Summary: In silico activation of CO2, NO2, and SO2 is achieved through tailor-made light atom tripodal ligand systems with specific Lewis acidic and basic sites in specific orientations. This activation involves E-O bond elongations, weakening the E=O double bond, and alterations of O-E-O angles, approaching tetrahedral geometry. Reduction of the donor acceptor complexes with BH4- is facilitated by charge redistribution within the EO2 complex. Stepwise addition of H- and H+ is used for the reduction of CO2 to methanol and water, with potential ligand poisoning and quenching of the ligand systems being important considerations.
Article
Chemistry, Inorganic & Nuclear
Felix Feige, Lorraine A. Malaspina, Florian Kleemiss, Julius F. Koegel, Sergey Ketkov, Emanuel Hupf, Simon Grabowsky, Jens Beckmann
Summary: The perfluorinated alkoxy silanes were synthesized and fully characterized. However, attempts to deprotonate them to form the conjugate silanide ions failed due to the exceptionally short and strong Si-H bonds. In the solid state, the Si-H units do not participate in any intermolecular interactions, and the crystal packing is dominated by exceptionally short and strong F...F interactions. The cohesive energies are solely attributed to London dispersion interactions, similar to noble gas crystal structures.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Multidisciplinary
Marvin Janssen, Stefan Mebs, Jens Beckmann
Summary: The kinetically stabilized group 14 cations [RindEMe2][B(C6F5)(4)] (E = Si, Sn, Pb) were successfully prepared and characterized. The deshielded heteronuclear NMR chemical shifts (δ(Si-29) = 160.4, δ(Sn-119) = 619.9, δ(Pb-207) = 1549.5) indicate low coordination numbers.
CHEMICAL COMMUNICATIONS
(2023)
Article
Chemistry, Inorganic & Nuclear
Martin Hejda, Lukas Dolezal, Jan Blahut, Emanuel Hupf, Jiri Tydlitat, Roman Jambor, Ales Ruzicka, Jens Beckmann, Libor Dostal
Summary: A set of N-coordinated tellurium(ii) compounds containing either C,N-chelating ligands CN (R) or N,C,N pincer ligands NCN (R) were synthesized. Different forms of compounds were obtained through chemical reactions, and their characterization was performed using multinuclear NMR spectroscopy and single-crystal X-ray diffraction analysis. The Lewis acidity and chalcogen bonding of the compounds were also studied.
DALTON TRANSACTIONS
(2023)
