Article
Chemistry, Multidisciplinary
Anna Garbagnati, Michael Seidl, Gabor Balazs, Manfred Scheer
Summary: The study investigated the oxidation reactions of a compound with halogens or halogen sources under different conditions, and characterized the products using various experimental methods, as well as analyzed their electronic structures.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Multidisciplinary Sciences
Qinyi Li, Rafael P. Fernandez, Ryan Hossaini, Fernando Iglesias-Suarez, Carlos A. Cuevas, Eric C. Apel, Douglas E. Kinnison, Jean-Francois Lamarque, Alfonso Saiz-Lopez
Summary: This study demonstrates the significant impact of reactive halogens on the lifetime and radiative forcing of CH4, emphasizing the need to consider both direct and indirect effects in future projections.
NATURE COMMUNICATIONS
(2022)
Article
Engineering, Environmental
Xiaoqiu Yang, Qi Zheng, Man He, Beibei Chen, Bin Hu
Summary: This study investigated the speciation and transformation of bromine and iodine along the Changjiang River in drinking water supply system, revealing an apparent increase of organic bromine and iodine concentrations after treatment, possibly influenced by chlorine-containing disinfectant. Furthermore, concentrations of bromine and iodine in the river were found to increase with the direction of flow, and were correlated with the concentrations of artificial sweeteners and domestic sewage.
Article
Environmental Sciences
Gergana Novakova, Presian Bonev, Mary Duro, Rui Azevedo, Cristina Couto, Edgar Pinto, Agostinho Almeida
Summary: Patients on chronic hemodialysis therapy have normal serum iodine levels but significantly decreased serum bromine levels. This finding may be associated with sleep disturbances and fatigue in these patients. Further investigation is needed to determine the clinical significance.
Review
Chemistry, Multidisciplinary
Liaona She, Hao Cheng, Ziyan Yuan, Zeyu Shen, Qian Wu, Wei Zhong, Shichao Zhang, Bing Zhang, Chengwu Liu, Mingchang Zhang, Hongge Pan, Yingying Lu
Summary: This review summarizes the fundamental mechanisms and scientific issues associated with aqueous zinc-halogen batteries (AZHBs), and discusses the research issues and progresses related to the cathode, separator, anode, and electrolyte. It also explores emerging research opportunities in this field and presents ideas and prospects for the future development of AZHBs.
Article
Chemistry, Analytical
Jing Hu, Hanjiao Chen, Xiaoming Jiang, Xiandeng Hou
Summary: In this study, it was found that photochemical vapor generation of halides can be achieved in organic-acid-free media, with performance comparable to traditional scenarios using acetic acid. The role of copper acetate complexes in facilitating the generation of halides was highlighted. Gas chromatography-mass spectrometry was used to identify methyl halides as principal volatile compounds, and various intermediate species were confirmed using different analytical methods. The method's application in analyzing bottled water and seawater showed spike recoveries between 92 and 101%.
ANALYTICAL CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Md Elius Hossain, Zhifang Guo, Jun Wang, Glen B. Deacon, Peter C. Junk, Dominic Diether, Reiner Anwander
Summary: Eta(6)-arene(iodido-/bromido-aluminato)lanthanoid(III) complexes were prepared by reacting aluminium triiodide or aluminium tribromide with corresponding lanthanoid metals and halogenated ethanes in an arene solution. The first X-ray crystal structures of these complexes were reported. The lanthanoid atom in the complexes is coordinated by an eta(6)-arene and three chelating tetrahalidoaluminato ligands. However, the catalytic performance of these complexes towards isoprene polymerization was found to be lower compared to other halogenidoaluminatolanthanoid(III) complexes.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
(2022)
Article
Energy & Fuels
Dalibor Matysek, Jakub Jirasek
Summary: Both unburning and burning coal mine dumps pose serious hazards to the environment and human health. The products of burning dumps contain various rare and exotic substances. Studying the environmental risks of burning dumps requires comprehensive research, including determining the mass and chemical element balance, estimating the volume of burned dump, and identifying migration pathways of potentially hazardous elements.
INTERNATIONAL JOURNAL OF COAL GEOLOGY
(2022)
Article
Chemistry, Analytical
Carrier Coralie, Habibi Azza, Agarande Michelle, Augeray Celine, Bourles Didier, Maro Denis, Benedetti Lucilla
Summary: In this study, a new measurement method using ICP-MS/MS was developed to quantify I-129 at low levels. The method utilizes a new measurement medium and mass-shift mode to reduce memory effect and increase sensitivity. By comparing different reactional gases, O-2 was selected in the mass-shift mode to eliminate isobaric and polyatomic interferences and improve the quantitative iodine oxidation rate. The new method achieved a detection limit of 11 mBq L-1 without the need for chemical treatment.
JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY
(2022)
Article
Chemistry, Analytical
Nadav Lerner, Hanan Avraham, Nitai Leffler, Ira A. Weinstock, Offer Zeiri
Summary: Chloride determination is important in various fields and currently limited in its potential usage by ICP-OES. This study presents a new argentometric method for chloride measurement that can be applied to any ICP-OES instrument. By optimizing the initial Ag+ concentration, a working range of 0.2-15 mg L-1 Cl- was achieved. The method showed good robustness to different experimental conditions and yielded comparable results to ion chromatography. Therefore, argentometric chloride determination by ICP-OES is a promising technique for various sample types.
ANALYTICAL METHODS
(2023)
Article
Geochemistry & Geophysics
Mark A. Kendrick, Michael A. W. Marks, Marguerite Godard
Summary: The concentrations of halogens in serpentinised olivine-rich lithologies in the lower oceanic crust are evaluated. It is found that serpentinites formed from seawater in the lower crust could significantly contribute to halogen subduction and have preserved seawater-like halogen signatures.
CONTRIBUTIONS TO MINERALOGY AND PETROLOGY
(2022)
Article
Chemistry, Multidisciplinary
Matteo Lanzi, Quentin Dherbassy, Joanna Wencel-Delord
Summary: A general, safe, and high-yielding strategy to access cyclic diaryl lambda(3)-bromanes is reported in this study, featuring reactivity complementary to that of lambda(3)-iodanes to generate arynes under mild reaction conditions in the presence of a weak base. Mechanistic studies unambiguously support the aryne generation mechanism.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2021)
Article
Materials Science, Multidisciplinary
Thais Trevisan, Gustavo M. Monteiro, Amir O. Caldeira
Summary: Aromatic molecules exhibit a highly anisotropic response to external magnetic fields, attributed to the delocalization of itinerant electrons within the aromatic ring. By taking into account the interaction between itinerant and bonding electrons, a significant enhancement in the molecule's magnetic response can be achieved. The model proposed in this study successfully reproduces the experimentally observed magnetic anisotropy in benzene molecules.
Article
Environmental Sciences
Julian Villamayor, Fernando Iglesias-Suarez, Carlos A. Cuevas, Rafael P. Fernandez, Qinyi Li, Marta Abalos, Ryan Hossaini, Martyn P. Chipperfield, Douglas E. Kinnison, Simone Tilmes, Jean-Francois Lamarque, Alfonso Saiz-Lopez
Summary: In contrast to the overall recovery of stratospheric ozone, recent observations show ongoing net ozone depletion in the tropical lower stratosphere. This depletion is thought to be driven by dynamical transport accelerated by global warming, while chemical processes have been considered unimportant. However, using a chemistry-climate model, researchers demonstrate that halogenated ozone-depleting very short-lived substances (VSLS) chemistry may account for a significant portion of this observed ozone loss. They predict that the contribution of VSLS to ozone depletion will persist throughout the twenty-first century in the tropical lower stratosphere, emphasizing the need for mitigation strategies to preserve the ozone layer in low latitudes.
NATURE CLIMATE CHANGE
(2023)
Article
Chemistry, Organic
Tao Tang, Jing Chen, Ze-Feng Xu, Shengguo Duan, Chuan-Ying Li
Summary: A new method was developed to open pyridotriazole rings, resulting in geminal diiodo and dibromo methylpyridines in moderate to good yields under mild conditions.
ASIAN JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Engineering, Chemical
Mahmoud Abduesslam, Hakan Kayi
Summary: The potential use of organic liquid mixtures containing amines, DBN, DBU, BTMG, and linear alcohols in the capture of carbonyl sulfide was comprehensively investigated through density functional theory calculations. Results showed that the organic liquid mixture of BTMG with methanol has the lowest energy barrier and highest reaction rate constant, making it a promising option for capturing carbonyl sulfide.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Chemistry, Physical
Kadriye Ozlem Hamaloglu, Rukiye Babacan Tosun, Hakan Kayi, Pinar Akkas Kavakli, Cengiz Kavakli, Ali Tuncel
Summary: Iridium oxide nanoparticles (IrO2 NP) decorated porous CeO2 microspheres were synthesized as a heterogeneous catalyst for chemical water oxidation, in which CeO2 acted as a support or active center while IrO2 provided another active center. Compared to similar catalysts, IrO2@CeO2 microspheres with dual active centers exhibited superior catalytic activity, and showed stable oxygen evolution when using NaIO4 as the sacrificial agent, while a significant decrease in oxygen evolution was observed when using CAN.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Organic
Jed M. Burns, Timothy Clark, Craig M. Williams
Summary: The study investigated the Barton-Kellogg reaction on various substrates, revealing factors influencing product selectivity and reaction rate, providing valuable insights for experimentalists.
JOURNAL OF ORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Wiebke Alex, Patrick Lorenz, Christian Henkel, Timothy Clark, Andreas Hirsch, Dirk M. Guldi
Summary: This study provides a detailed understanding of the full reaction coordinate of NBDs to QCs and reveals that the photoreversibility of NBDs is influenced by the charge-transfer character.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Christoph M. Schuesslbauer, Marcel Krug, Tobias Ullrich, Hannah M. Franklin, Steven Stevenson, Timothy Clark, Dirk M. Guldi
Summary: This study reports the photophysical characterization of empty-caged, tubular fullerenes D-5h-C-90 and D-5d-C-100 and compares their properties. It found that D-5d-C-100 has a larger optical band gap and luminesces at room temperature, while D-5h-C-90 does not luminesce. The study also discovered that D-5d-C-100 undergoes hole transfer with electron-donating triethylamines but not electron transfer with electron-accepting methyl viologens.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Matthias Hennemann, Timothy Clark
Summary: A modified neglect of differential overlap theory was used to parameterize water and its oligomers, with the addition of polarization functions, Feynman dispersion, and a slight modification of hydrogen nucleus treatment. The results demonstrated the feasibility of obtaining accurate geometries and energies for hydrogen-bonded water aggregates.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Berna Topuz, Hakan Kayi, Toygun Sahin, Feriha Sevval Ersoy, Ayse Gunyakti, Ayse Karakecili
Summary: Biomolecule carrier systems based on metal-organic frameworks (MOFs), such as UiO-66, have high potential as efficient carriers due to their structural tunability and high storage capacity. In this study, UiO-66 nanocrystals were synthesized at room temperature and used as a carrier for fosfomycin, without altering the crystal structure. Antibacterial activity studies showed that fosfomycin loaded UiO-66 nanocrystals exhibited concentration-dependent bactericidal and bacteriostatic activities against S. aureus and E. coli. Density functional theory investigations revealed the strong interaction between fosfomycin and UiO-66, indicating the potential of UiO-66 as a promising carrier for fosfomycin.
NEW JOURNAL OF CHEMISTRY
(2023)
Article
Chemistry, Medicinal
Jacqueline C. Calderon, Passainte Ibrahim, Dorothea Gobbo, Francesco Luigi Gervasio, Timothy Clark
Summary: We propose a metadynamics protocol to characterize the activation free-energy profiles of G-protein coupled receptors, focusing on the 5HT1A-receptor as a proof-of-principle study. By using the A100 activation index based on inter-helix distances, we perform metadynamics simulations and obtain free-energy profiles for the receptor in various complexes. Our results not only agree with previous experimental and computational data, but also provide detailed insights into the differences between active and inactive conformations and the role of microswitches in the activation mechanism.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Chemistry, Multidisciplinary
Henrik Gotfredsen, Dominik Thiel, Phillip M. Greibel, Lan Chen, Marcel Krug, Ilias Papadopoulos, Michael J. Ferguson, Mogens Brondsted Nielsen, Tomas Torres, Timothy Clark, Dirk M. Guldi, Rik R. Tykwinski
Summary: This study investigates the influence of sensitizer-chromophore geometry on the separation of singlet excited states into triplet excited states. Two conjugates with different arrangements were synthesized and compared. The results show that the energy transfer rate is 26 times faster in the peripheral arrangement, even though the chromophores are farther apart. This rate acceleration is attributed to the more favorable relative orientation of the transition dipole moments in the peripheral structure. These findings are of significant importance for solar energy research.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Yifan Bo, Yuxuan Hou, Dominik Thiel, Renee Weiss, Timothy Clark, Michael J. Ferguson, Rik R. Tykwinski, Dirk M. Guldi
Summary: This study designs two tetracene dimers with different linking modes, and characterizes the interplay between intramolecular singlet fission (intra-SF) and intramolecular triplet-triplet annihilation up-conversion (intra-TTA-UC) through steady-state and time-resolved absorption and fluorescence spectroscopy. By using Pd-phthalocyanine as a sensitizer, intra-TTA-UC is achieved in the two dimers via indirect photoexcitation in the near-infrared part of the solar spectrum. Temperature-dependent measurements reveal the impact of thermal effects on intra-SF and intra-TTA-UC in different dimers.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Chemistry, Organic
Jacqueline C. Calderon, Alberto Herrera, Frank W. Heinemann, Jens Langer, Anthony Linden, Ahmed Chelouan, Alexander Grasruck, Rafael Anez, Timothy Clark, Romano Dorta
Summary: The inversion barriers Delta G double dagger for planar chiral phosphine-alkene and sulfonamide-alkene hybrid ligands based on phenyl-dibenz-[b,f]-azepine have been determined by density-functional theory calculations. Analysis of the structural and electronic characteristics of the minima and transition states explains the magnitudes of Delta G double dagger and the geometrical changes during the inversion process. The steric repulsion caused by bulky substituents attached to the azepine nitrogen atom has a pronounced effect on the Delta G double dagger value, explaining the stereochemical stability of the ligands.
JOURNAL OF ORGANIC CHEMISTRY
(2023)
Article
Chemistry, Multidisciplinary
Wiebke Zika, Andreas Hirsch, Rene Weiss, Simone Pinter, Christoph M. Schuesslbauer, Timothy Clark, Andreas Hirsch, Dirk M. Guldi
Summary: This study investigates the interconversion between QC and NBD and their application in energy storage through photo-assays. An oxidative electron transfer is observed during the QC-to-NBD isomerization using transient absorption spectroscopy. The complementary use of time-resolved and steady-state spectroscopies allows for a complete description of the photoisomerization reaction of NBDs.
Article
Chemistry, Physical
Timothy Clark, Peter Politzer, Jane S. Murray
Summary: This article addresses the long-standing controversy over the physical origin of covalent bonding, concluding that both a lowering of potential energy and a lowering of kinetic energy contribute to bond formation. Using the virial theorem and analyzing changes in potential and kinetic energy as atoms approach each other, it is found that at large separations, kinetic energy decreases while potential energy increases. However, as atoms approach their equilibrium separation, these changes rapidly reverse, resulting in a net positive kinetic energy and net negative potential energy at equilibrium. Ultimately, bonding at equilibrium is solely determined by the potential energy and is electrostatic in nature.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Ilias Papadopoulos, David Gutierrez-Moreno, Yifan Bo, Ruben Casillas, Phillip M. Greissel, Timothy Clark, Fernando Fernandez-Lazaro, Dirk M. Guldi
Summary: In this study, a series of phenylene- and naphthalene-linked dimers were designed and synthesized to investigate the inherent differences in monoimide and diimide perylenes and their impact on singlet fission. The results showed that using naphthalene spacers improves the triplet quantum yield and singlet fission performance of both monoimide and diimide perylene derivatives.
Article
Chemistry, Multidisciplinary
Kadriye Ozlem Hamaloglu, Rukiye Babacan Tosun, Serap Ulu, Hakan Kayi, Cengiz Kavakli, Pinar Akkas Kavakli, Cigdem Kip, Ali Tuncel
Summary: A synergistic catalyst of monodisperse-porous CeO2 microsphere-supported Pd nanoparticles was synthesized via a sol-gel templating method. The catalyst showed superior performance and stability in benzyl alcohol oxidation due to the unique structure of CeO2 microspheres, providing a potential strategy for developing efficient oxidation catalysts.
NEW JOURNAL OF CHEMISTRY
(2021)
