Article
Biochemistry & Molecular Biology
Nikoleta Kircheva, Todor Dudev
Summary: Metal cations play crucial roles in biological processes, with some biogenic metals like sodium, potassium, magnesium, and calcium being commonly found and possessing specific functions. Abiogenic metals such as lithium, strontium, and gallium, which mimic native ions or compete with them for binding to key metalloenzymes, may have beneficial effects on humans in certain medical conditions. This review critically examines the therapeutic mechanisms of gallium in anticancer and antibacterial therapies through molecular modeling and experimental biochemistry, identifying factors like electrostatic interactions and pH that contribute to Ga3+'s beneficial effects.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Claire Empel, Chao Pei, Feifei He, Sripati Jana, Rene M. Koenigs
Summary: In this study, the reaction of diazoalkanes with alcohols was investigated through experimental and theoretical studies. A protonation-addition mechanism was proposed, and the method showed broad application in O-H functionalization reactions of alcohols with various functional groups.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Applied
Denys Snigur, Maksym Fizer, Alexander Chebotarev, Olena Lukianova, Olena Zhukovetska
Summary: In this study, the acid-base properties and spectrophotometric characteristics of the food dye Erythrosine were investigated. The ionization constants of Erythrosine were determined using UV/Vis spectrophotometry and tristimulus colorimetry methods. It was found that there is a direct relationship between the dye's molar absorptivity and the solvent's dielectric permittivity, with a hypsochromic shift of the absorption maximum observed as the Hansen parameter increases.
Article
Chemistry, Physical
Denys Snigur, Maksym Fizer, Alexander Chebotarev, Olena Lukianova, Kateryna Bevziuk
Summary: In this study, the protolytic and spectrophotometric characteristics of Quinoline Yellow WS were investigated in detail, with ionization constants determined and distribution diagrams of the coexisting acid-base forms calculated. The effect of the solvent's dielectric permittivity on the molar absorptivity of the dye was also studied.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Biochemistry & Molecular Biology
Sergei Gavryushov, Nikolay N. Kuzmich, Konstantin M. Polyakov
Summary: Laccases are enzymes that oxidize various organic and inorganic substrates while reducing molecular oxygen to water. Recent studies using single-crystal serial X-ray crystallography have determined the structures of the reduced and oxidized states of the laccase active site. However, the protonation of the oxygen ligands involved cannot be determined even at subatomic resolution. This study used quantum mechanical and continuum-electrostatics calculations to explore the protonation of oxygen ligands in the active site of laccase. The high precision of X-ray data at subatomic resolutions allowed for optimized quantum mechanical calculations.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Chemistry, Inorganic & Nuclear
Iuliana Besleaga, Iryna Stepanenko, Tatsiana Petrasheuskaya, Denisa Darvasiova, Martin Breza, Marta Hammerstad, Malgorzata A. Marc, Alexander Prado-Roller, Gabriella Spengler, Ana Popovic-Bijelic, Eva A. Enyedy, Peter Rapta, Anatoly D. Shutalev, Vladimir B. Arion
Summary: Three new thiosemicarbazones with redox-active phenolic moiety were synthesized and formed copper(II) complexes with good stability and redox activity in various conditions. Electrochemical studies confirmed metal-centered reduction and ligand-centered oxidation processes, showing potential as antiproliferative agents against cancer cells.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Tsuyoshi Murata, Kenta Yoshida, Shuichi Suzuki, Akira Ueda, Shinsuke Nishida, Junya Kawai, Kozo Fukui, Kazunobu Sato, Takeji Takui, Kazuhiro Nakasuji, Yasushi Morita
Summary: A novel neutral diradical and its corresponding dimers were investigated. The diradical was found to be in a triplet ground state with doubly degenerate singly occupied molecular orbitals. Upon preparation, the diradical underwent sigma-dimer formation, resulting in two types of dimers. One dimer existed only in the crystalline state, while the other dimer was observed only in solution. Temperature-dependent spectroscopic measurements revealed that these dimers were in equilibrium in solution, with the reversible formation/cleavage of sigma-bonds mediated by the neutral diradical.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Chemistry, Physical
Chloe C. Ence, Erin E. Martinez, Samuel R. Himes, S. Hadi Nazari, Mariur Rodriguez Moreno, Manase F. Matu, Samantha G. Larsen, Kyle J. Gassaway, Gabriel A. Valdivia-Berroeta, Stacey J. Smith, Daniel H. Ess, David J. Michaelis
Summary: The synthesis of bimetallic Pd(I) and Pd(II) complexes with bidentate 2-phosphinoimidazole ligands and their catalytic activity in generating substituted naphthalenes were reported. These complexes showed higher reactivity compared to monometallic Pd catalysts, with a wide substrate scope demonstrated for both aryl iodide and ketone partners. Various experiments were conducted to examine the bimetallic mechanisms, reactivity, and selectivity.
Article
Chemistry, Physical
Marina A. Tokareva, Indrek Pernik, William Lewis, Barbara A. Messerle, Tatiana Glukhareva, Sinead T. Keaveney
Summary: In this study, ligand-controlled rhodium(I)-catalyzed denitrogenative transformations of different types of 4-vinyl-1,2,3-thiadiazoles were demonstrated. With [Rh(COD)(2)]BF4, vinylic 1,2,3-thiadiazoles undergo intramolecular transannulation reaction to afford substituted furans. However, with [Rh(COD)DPPF]BF4, intermolecular transannulation reaction occurs, providing access to highly functionalized thiophenes.
Article
Chemistry, Multidisciplinary
Christine E. Schulz, Rebeca G. Castillo, Dimitrios A. Pantazis, Serena DeBeer, Frank Neese
Summary: This study extensively simulated possible conformations of intermediates in the sMMOH catalytic cycle using a quantum mechanics/molecular mechanics approach, providing strong support for an open-core configuration in MMOHQ. The implications of this open-core intermediate Q on the reaction mechanism of sMMO are discussed.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Spectroscopy
Zian Wang, Keji Yu, Yanying Zhao, Jiadan Xue, Caiying Jiang, Huigang Wang, Huizhen Wu
Summary: In this study, the vibration bands of ethylene carbonate and its binary mixture were investigated, and the spectral calculations were performed using an aggregation-induced spectral splitting model. The results showed that the noncoincidence effect and frequency shifts could be well explained by the dimer structure.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2022)
Article
Physics, Condensed Matter
Tomasz Ossowski, Adam Kiejna
Summary: In this study, density functional theory calculations were used to investigate the structure and properties of 1-5 monolayer thin FeO(001) films and their interactions with the Fe(001) surface. The results showed that deposition of an iron-oxide film only caused slight changes in the geometry of the Fe(001) support.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Chemistry, Inorganic & Nuclear
Maria Drosou, Christiana A. Mitsopoulou, Dimitrios A. Pantazis
Summary: A detailed study of spin-state energetics for eight Mn(III) and Mn(II) SCO complexes was conducted using a coupled cluster theory approach, leading to the proposal of a robust and efficient computational protocol for studying spin crossover systems. The results highlighted the limitations of multireference wavefunction-based and DFT approaches in providing a balanced description of spin-state energetics for these complexes, underscoring the proposed DLPNO-CCSD(T) protocol as a generally applicable reference-quality quantum chemical method.
Article
Biochemistry & Molecular Biology
Andrea Madabeni, Laura Orian
Summary: This study investigates the reductive mechanisms of dimethyl selenoxide and dimethyl sulfoxide to gain insights into the role of the chalcogen on the reaction substrate. The key role of sulfurane and selenurane intermediates is emphasized. Additionally, the ability of these systems to oxidize selenols rather than thiols and form selenyl sulfide bridges is explored computationally.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2023)
Article
Biochemistry & Molecular Biology
Victor N. Nemykin, Jared R. Sabin, Brian W. Kail, Anup Upadhyay, Michael P. Hendrich, Partha Basu
Summary: The EPR investigation of mononuclear cis- and trans-(L1O)MoOCl2 complexes reveals a difference in their spin Hamiltonian parameters due to the different ligand fields created by the heteroscorpionate donor atoms. DFT calculations were used to determine the values and orientations of the g and A tensors in various isomeric mononuclear oxo-molybdenum(V) complexes. The results showed that the use of a hybrid exchange-correlation functional with 25% of the Hartree-Fock exchange provided the best agreement between theory and experiment. The influence of ligand fields on the energies and contributions of molybdenum d orbitals to the g and A tensors and their relative orientations were analyzed using a simplified ligand-field approach.
JOURNAL OF INORGANIC BIOCHEMISTRY
(2023)
Article
Chemistry, Inorganic & Nuclear
Wen-Ge Han Du, Louis Noodleman
INORGANIC CHEMISTRY
(2015)
Article
Chemistry, Multidisciplinary
Aleksandra Baranczak, Yu Liu, Stephen Connelly, Wen-Ge Han Du, Erin R. Greiner, Joseph C. Genereux, R. Luke Wiseman, Yvonne S. Eisele, Nadine C. Bradbury, Jiajia Dong, Louis Noodleman, K. Barry Sharpless, Ian A. Wilson, Sandra E. Encalada, Jeffery W. Kelly
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2015)
Article
Biochemistry & Molecular Biology
Longhua Yang, Age A. Skjevik, Wen-Ge Han Du, Louis Noodleman, Ross C. Walker, Andreas W. Gotz
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
(2016)
Article
Chemistry, Physical
Wen-Ge Han Du, Andreas W. Gotz, Longhua Yang, Ross C. Walker, Louis Noodleman
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2016)
Article
Chemistry, Inorganic & Nuclear
Wen-Ge Han Du, Andreas W. Gotz, Louis Noodleman
INORGANIC CHEMISTRY
(2018)
Article
Chemistry, Inorganic & Nuclear
Devayani P. Bhave, Wen-Ge Han, Samuel Pazicni, James E. Penner-Hahn, Kate S. Carroll, Louis Noodleman
INORGANIC CHEMISTRY
(2011)
Article
Chemistry, Inorganic & Nuclear
Wen-Ge Han, Louis Noodleman
INORGANIC CHEMISTRY
(2011)
Article
Chemistry, Inorganic & Nuclear
Wen-Ge Han Du, Louis Noodleman
INORGANIC CHEMISTRY
(2013)
Article
Chemistry, Inorganic & Nuclear
Louis Noodleman, Wen-Ge Han Du, James A. Fee, Andreas W. Goetz, Ross C. Walker
INORGANIC CHEMISTRY
(2014)
Article
Chemistry, Inorganic & Nuclear
Wen-Ge Han Du, Andreas W. Gotz, Louis Noodleman
INORGANIC CHEMISTRY
(2019)
Article
Chemistry, Inorganic & Nuclear
Wen-Ge Han Du, Duncan McRee, Andreas W. Gotz, Louis Noodlernan
INORGANIC CHEMISTRY
(2020)
Article
Chemistry, Multidisciplinary
Qinheng Zheng, Hongtao Xu, Hua Wang, Wen-Ge Han Du, Nan Wang, Huan Xiong, Yuang Gu, Louis Noodleman, K. Barry Sharpless, Guang Yang, Peng Wu
Summary: Efficient and target-specific fluorination processes remain the main challenge in fluorine-18 PET, but a new ultrafast isotopic exchange method has been developed for the synthesis of novel PET agent aryl [F-18]fluorosulfate. This method enables automated F-18-radiolabeling of diverse aryl fluorosulfates with high yield and molar activity in just 30 seconds at room temperature, without the need for time-consuming HPLC purification steps. Additionally, the imaging application of a designed PARP1-targeting aryl [F-18]fluorosulfate has been successfully demonstrated in vivo.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Chemistry, Physical
Wen-Ge Han Du, Andreas W. Gotz, Louis Noodleman
Summary: The Mossbauer isomer shift and quadrupole splitting properties of Fe-a3(3+)-H2O-Cu-B(2+) dinuclear center (DNC) clusters in the resting oxidized state of cytochrome c oxidase were calculated using the OLYP-D3(BJ) density functional method. The calculated results were consistent with experimental observations, indicating that structural heterogeneities in the DNCs may be influenced by factors such as the position of the central H2O molecule, different spin states, and the spin-coupling of Fe-a3(3+) and Cu-B(2+) sites.
Article
Chemistry, Physical
Louis Noodleman, Wen-Ge Han Du, Duncan McRee, Ying Chen, Teffanie Goh, Andreas W. Gotz
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2020)
Article
Multidisciplinary Sciences
Longhua Yang, Age A. Skjevik, Wen-Ge Han Du, Louis Noodleman, Ross C. Walker, Andreas W. Gotz
Article
Chemistry, Inorganic & Nuclear
Vaibhav Bedi, Dipendu Mandal, Zahid Hussain, Shi-Ming Chen, Yile Wu, Zheng-Wang Qu, Stefan Grimme, Douglas W. Stephan
Summary: The reaction of (tBuO(2)CN)(2) with 9-BBN leads to the formation of a bicyclic heterocyclic compound, while its reactions with BF3 or [Et3Si][B(C6F5)(4)] result in the isolation of different compounds. Computational studies reveal that the steric and electronic properties of the Lewis acid are important in the formation of one of the compounds.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Chisa Itoh, Haruka Yoshino, Taku Kitayama, Wataru Kosaka, Hitoshi Miyasaka
Summary: A new synthetic route for constructing functional paddlewheel diruthenium(II,II) complexes was developed, utilizing Schiff base condensation reactions. The attached Schiff base groups significantly affected the electronic states of the resulting complexes, as revealed by cyclic voltammetry and DFT calculations.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Danrui Ni, Haozhe Wang, Xianghan Xu, Weiwei Xie, Robert J. Cava
Summary: A layered rhombohedral polymorph of indium(iii) triiodide is synthesized at high pressure and temperature. It has an orange color, which is different from ambient pressure InI3, which has a monoclinic molecular structure and a light-yellow color.
DALTON TRANSACTIONS
(2024)
Review
Chemistry, Inorganic & Nuclear
Juan Carlos Perez-Sanchez, Raquel P. Herrera, M. Concepcion Gimeno
Summary: Gold(II) complexes have been less utilized in catalysis compared to their gold(I) and gold(III) counterparts. However, gold(II) complexes offer potential in homo-coupling and cross-coupling reactions, as they are more easily accessible through simplified oxidation and reduction processes. Gold(II) exhibits characteristics of both soft acid gold(I) and hard acid gold(III). This review explores the unique reactivity and potential applications of gold(II) species, highlighting their significance in catalytic transformations.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Nighat Yousuf, Yanping Ma, Qaiser Mahmood, Wenjuan Zhang, Yizhou Wang, Hassan Saeed, Wen-Hua Sun
Summary: In this study, a series of structurally rigid cyclooctyl-fused iminopyridine iron complexes were synthesized and used with methylaluminoxane for isoprene polymerization. The extent of steric hindrance of the ligand framework was found to significantly affect catalytic performance, with less hindrance leading to better activity and stability.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Chenghao Song, Huiwei Du, Menglei Xu, Jie Yang, Xinyu Zhang, Jungan Wang, Yuanfang Zhang, Chengjun Gu, Rui Li, Tao Hong, Jingji Zhang, Jiangying Wang, Yongchun Ye
Summary: This study improves the performance of perovskite solar cells by using a dual-hole transport layer strategy. This strategy enhances the charge transfer efficiency of the transport layer, reduces charge recombination, and improves the quality of the perovskite film layer. Ultimately, the stability of the device is enhanced.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Mahender Singh, Aakash Yadav, Ranjit Singh, Chullikkattil P. Pradeep
Summary: A new aryl selenonium polyoxometalate hybrid was developed and compared with an aryl sulfonium polyoxometalate hybrid in terms of their photocatalytic properties. It was found that the aryl selenonium hybrid exhibited better catalytic performance, which could be attributed to the larger atomic radii of selenium stabilizing the photogenerated electron-hole pair more efficiently. Additionally, the generation of elemental selenium through cleavage of C-Se bonds during catalysis was observed.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Yuhan Xie, Boyu Dong, Xuemin Wang, Siyuan Wang, Jinxi Chen, Yongbing Lou
Summary: This study successfully fabricated visible-light-responsive three-dimensional core-shell CoSe2/ZnIn2S4 heterostructures and achieved attractive activity in photocatalytic hydrogen evolution. The presence of CoSe2 improved light absorption and accelerated charge transfer kinetics. The strong interaction between CoSe2 and ZnIn2S4 reduced charge recombination, further enhancing photocatalytic activity for hydrogen evolution.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Andre L. de O. Batista, Joao Marcos T. Palheta, Mauricio J. Piotrowski, Celso R. C. Rego, Diego Guedes-Sobrinho, Alexandre C. Dias
Summary: This study presents a simulation protocol that provides a solid foundation for exploring two-dimensional materials. Using the TiBr2 2H monolayer as an example, the study reveals its promising properties for optoelectronic and valleytronic applications, including its stability, spin-orbit coupling effects, and optical helicity selection rule.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Jiang Jiang, Zi-Wei Li, Zhi-Zhuan Zhang, Bin Tan, Zhao-Feng Wu, Xiao-Ying Huang
Summary: In this work, two metal organic frameworks (MOFs) containing {Cu2I2} clusters, Eu-CuI-INA and Sr-K-CuI-INA, were synthesized and characterized. Both materials have a three-dimensional structure with {Cu2I2} clusters coordinated by INA(-) ligands and Eu3+ or Sr2+ ions. The Sr-K-CuI-INA material exhibited sensitive fluorescence sensing behaviors towards cysteine and nitro-bearing molecules, showing potential applications in bio and explosive molecule sensing. This work provides a good reference for designing fluorescent MOF probes containing CuI molecules.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Zhiya Lin, Jiasheng Wu, Qianwen Ye, Yulong Chen, Hai Jia, Xiaohui Huang, Shaoming Ying
Summary: Na-ion batteries (NIBs) have attracted great interest as a potential technology for grid-scale energy storage due to the wide distribution, low cost, and environmental friendliness of sodium resources. However, their implementation is hindered by low rate capability and cycling stability caused by the large ionic size of Na+. In this study, a three-dimensional nanoarchitectured coral-like CoSe2@N-doped carbon (CL-CoSe2@NC) was synthesized, and it exhibited improved sodium storage properties with better electrode kinetics and a stable SEI film.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Ya-Qiong Zhang, Yu Zhang, Guoping Zeng, Rong-Zhen Liao, Man Li
Summary: The mechanism and selectivity of CO2 reduction under visible light were investigated using density functional calculations. The results showed that a tetradentate PNNP-type Iridium(III) complex exhibited high activity and selectivity in the reaction.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Sanyukta Ghosh, Shubhanth Jain, Soumya Ranjan Mishra, Gerda Rogl, Peter Rogl, Ernst Bauer, B. S. Murty, A. Govindaraj, Ramesh Chandra Mallik
Summary: In this study, reduced graphene oxide (rGO) was uniformly dispersed in the In0.5Co4Sb12 bulk material by ultrasonication, which effectively reduced the lattice thermal conductivity and improved the thermoelectric efficiency.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Mika Takeuchi, Yutaka Amao
Summary: This study developed an effective visible-light driven system for fumaric acid production using renewable resources such as biomass derivatives, providing an alternative to the current petroleum-based synthesis methods.
DALTON TRANSACTIONS
(2024)
Article
Chemistry, Inorganic & Nuclear
Juan Jian, Meiting Wang, Zhuo Wang, Jingwen Meng, Yuqin Yang, Limin Chang
Summary: Developing low-cost and self-supported bifunctional catalysts is crucial for highly efficient water splitting devices. In this study, nano-NiFe2O4 was directly grown onto iron foil surface and Sn4+ was introduced into the NiFe2O4. The resulting Sn-NiFe2O4/IF showed low overpotentials and high current densities during oxygen evolution reaction (OER) and hydrogen evolution reaction (HER), making it a promising catalyst for large-scale hydrogen production.
DALTON TRANSACTIONS
(2024)