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inorganic chemistry

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https://www.readbyqxmd.com/read/28229155/sulfate-radical-oxidation-of-aromatic-contaminants-a-detailed-assessment-of-density-functional-theory-and-high-level-quantum-chemical-methods
#1
Sangavi Pari, Inger A Wang, Haizhou Liu, Bryan M Wong
Advanced oxidation processes that utilize highly oxidative radicals are widely used in water reuse treatment. In recent years, the application of sulfate radical (SO4˙(-)) as a promising oxidant for water treatment has gained increasing attention. To understand the efficiency of SO4˙(-) in the degradation of organic contaminants in wastewater effluent, it is important to be able to predict the reaction kinetics of various SO4˙(-)-driven oxidation reactions. In this study, we utilize density functional theory (DFT) and high-level wavefunction-based methods (including computationally-intensive coupled cluster methods), to explore the activation energies of SO4˙(-)-driven oxidation reactions on a series of benzene-derived contaminants...
February 23, 2017: Environmental Science. Processes & Impacts
https://www.readbyqxmd.com/read/28226223/progress-toward-a-molecular-mechanism-of-water-oxidation-in-photosystem-ii
#2
David J Vinyard, Gary W Brudvig
The active site of photosynthetic water oxidation is the oxygen-evolving complex (OEC) in the photosystem II (PSII) reaction center. The OEC is a Mn4CaO5 cluster embedded in the PSII protein matrix, and it cycles through redox intermediates known as Si states (i = 0-4). Significant progress has been made in understanding the inorganic and physical chemistry of states S0-S3 through experiment and theory. The chemical steps from S3 to S0 are more poorly understood, however, because the identity of the substrate water molecules and the mechanism of O-O bond formation are not well established...
February 2, 2017: Annual Review of Physical Chemistry
https://www.readbyqxmd.com/read/28221353/from-helical-to-planar-chirality-by-on-surface-chemistry
#3
Oleksandr Stetsovych, Martin Švec, Jaroslav Vacek, Jana Vacek Chocholoušová, Andrej Jančařík, Jiří Rybáček, Krzysztof Kosmider, Irena G Stará, Pavel Jelínek, Ivo Starý
The chirality of molecular structures is paramount in many phenomena, including enantioselective reactions, molecular self-assembly, biological processes and light or electron-spin polarization. Flat prochiral molecules, which are achiral in the gas phase or solution, can exhibit adsorption-induced chirality when deposited on surfaces. The whole array of such molecular adsorbates is naturally racemic as spontaneous global mirror-symmetry breaking is disfavoured. Here we demonstrate a chemical method of obtaining flat prochiral molecules adsorbed on the solid achiral surface in such a way that a specific adsorbate handedness globally dominates...
March 2017: Nature Chemistry
https://www.readbyqxmd.com/read/28218315/surface-chemistry-of-cadmium-sulfide-magic-sized-clusters-a-window-into-ligand-nanoparticle-interactions
#4
Douglas R Nevers, Curtis B Williamson, Tobias Hanrath, Richard D Robinson
Optoelectronic properties of nanoparticles are intimately coupled to the complex physiochemical interplay between the inorganic core and the organic ligand shell. Magic-sized clusters, which are predominately surface atoms, provide a promising avenue to clarify these critical surface interactions. Whereas these interactions impact the surface of both nanoparticles and magic-sized clusters, we show here that only clusters manifest a shift in the excitonic peak by up to 0.4 eV upon solvent or ligand treatment...
February 20, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28212297/inorganic-reactive-sulfur-nitrogen-species-intricate-release-mechanisms-or-cacophony-in-yellow-blue-and-red
#5
Marian Grman, Muhammad Jawad Nasim, Roman Leontiev, Anton Misak, Veronika Jakusova, Karol Ondrias, Claus Jacob
Since the heydays of Reactive Sulfur Species (RSS) research during the first decade of the Millennium, numerous sulfur species involved in cellular regulation and signalling have been discovered. Yet despite the general predominance of organic species in organisms, recent years have also seen the emergence of inorganic reactive sulfur species, ranging from inorganic polysulfides (HSx(-)/Sx(2-)) to thionitrous acid (HSNO) and nitrosopersulfide (SSNO(-)). These inorganic species engage in a complex interplay of reactions in vitro and possibly also in vivo...
February 15, 2017: Antioxidants (Basel, Switzerland)
https://www.readbyqxmd.com/read/28205659/the-bifunctional-catalytic-role-of-water-clusters-in-the-formation-of-acid-rain
#6
Eduardo Romero-Montalvo, José Manuel Guevara-Vela, Wilmer Esteban Vallejo Narváez, Aurora Costales, Ángel Martín Pendás, Marcos Hernández-Rodríguez, Tomás Rocha-Rinza
State-of-the-art chemical bonding analyses show that water clusters have a bifunctional catalytic role in the formation of H2SO4 in acid rain. The embedded H2O monomers mitigate the change in the chemical bonding scenario of the rate-limiting step, reducing thereby the corresponding activation energy in accordance with Hammond's postulate. We expect that the insights given herein will prove useful in the elucidation of the catalytic mechanisms of water in inorganic and organic aqueous chemistry.
February 16, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28203667/quantifying-and-understanding-the-steric-properties-of-n-heterocyclic-carbenes
#7
Adrián Gómez-Suárez, David J Nelson, Steven P Nolan
This Feature Article presents and discusses the use of different methods to quantify and explore the steric impact of N-heterocyclic carbene (NHC) ligands. These include (a) the percent buried volume (%Vbur), which provides a convenient single number to measure steric impact and (b) steric maps, which provide a graphical representation of the steric profile of a ligand using colour-coded contour maps. A critical discussion of the scope and limitations of these tools is presented, along with some examples of their use in organometallic chemistry and catalysis...
February 16, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28199084/novel-cell-inorganic-hybrid-catalytic-interfaces-with-enhanced-enzymatic-activity-and-stability-for-sensitive-biosensing-of-paraoxon
#8
Lei Han, Aihua Liu
To improve the biosensing performance of organophosphorus hydrolase (OPH), the novel bioinorganic hybrid catalysts were facilely explored by biomineralization and cell surface display technology. During biomineralization, cobalt phosphate crystals were deposited onto the surface of OPH-fused bacteria, and the inorganic crystals at middle of cell collapsed inwardly to form the final spindle morphology because of the lowest energy principle and the mechanics principle. OPH would show the allosteric effect from "inactive" form to "active" form, and the "active" form was "fixed" when OPH was embedded into cobalt phosphate...
February 15, 2017: ACS Applied Materials & Interfaces
https://www.readbyqxmd.com/read/28198622/a-cell-penetrant-manganese-superoxide-dismutase-mnsod-mimic-is-able-to-complement-mnsod-and-exerts-an-antiinflammatory-effect-on-cellular-and-animal-models-of-inflammatory-bowel-diseases
#9
Emilie Mathieu, Anne-Sophie Bernard, Nicolas Delsuc, Elodie Quévrain, Géraldine Gazzah, Barry Lai, Florian Chain, Philippe Langella, Maria Bachelet, Joelle Masliah, Philippe Seksik, Clotilde Policar
Inorganic complexes are increasingly used for biological and medicinal applications, and the question of the cell penetration and distribution of metallodrugs is key to understanding their biological activity. Oxidative stress is known to be involved in inflammation and in inflammatory bowel diseases for which antioxidative defenses are weakened. We report here the study of the manganese complex Mn1 mimicking superoxide dismutase (SOD), a protein involved in cell protection against oxidative stress, using an approach in inorganic cellular chemistry combining the investigation of Mn1 intracellular speciation using mass spectrometry and of its quantification and distribution using electron paramagnetic resonance and spatially resolved X-ray fluorescence with evaluation of its biological activity...
February 15, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28198438/heterogeneous-nucleation-of-trichloroethylene-ozonation-products-in-the-formation-of-new-fine-particles
#10
Ning Wang, Xiaomin Sun, Jianmin Chen, Xiang Li
Free radicals in atmosphere have played an important role in the atmospheric chemistry. The chloro-Criegee free radicals are produced easily in the decomposition of primary ozonide (POZ) of the trichloroethylene, and can react with O2, NO, NO2, SO2 and H2O subsequently. Then the inorganic salts, polar organic nitrogen and organic sulfur compounds, oxygen-containing heterocyclic intermediates and polyhydroxy compounds can be obtained. The heterogeneous nucleation of oxidation intermediates in the formation of fine particles is investigated using molecular dynamics simulation...
February 15, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28195724/a-drug-of-such-damned-nature-challenges-and-opportunities-in-translational-platinum-drug-research
#11
Dorian M Cheff, Matthew D Hall
The platinum-based anti-cancer agents cisplatin, carboplatin and oxaliplatin, represent a spectacular translational science achievement. The basic research observations that led to the discovery of Pt complexes as DNA-binding agents that elicit cell arrest, the pre-clinical tumor regression studies, and the inorganic medicinal chemistry that led to clinical implementation of effective platinum complexes in the clinic, have fueled multi-disciplinary research into platinum-based drugs. While the successes are clear and the research activity continues, a significant window of time has passed since a new Pt drug has been approved for clinical use...
February 14, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28193002/organic-cyanide-decorated-sers-active-nanopipettes-for-quantitative-detection-of-hemeproteins-and-fe-3-in-single-cells
#12
Sumaira Hanif, Hailing Liu, Ming Chen, Pir Muhammad, Yue Zhou, Jiao Cao, Saud Asif Ahmed, Jingjuan Xu, Xinghua Xia, Hongyuan Chen, Kang Wang
It is challenging to develop a robust nanoprobe for real-time operational and accurate detection of heavy metals in single cells. Fe-CN coordination chemistry has been well studied to determine the structural characteristics of hemeproteins by different techniques. However, the frequently used cyanide ligands are inorganic molecules that release cyanide anion under particular conditions and cause cyanide poisoning. In the present study, organic cyanide (4-mercaptobenzonitrile, MBN) was utilized for the first time in developing a facile nanoprobe based on surface-enhanced Raman scattering (SERS) for quantitative detection of hemeproteins (oxy-Hb) and trivalent iron (Fe(3+)) ions...
February 7, 2017: Analytical Chemistry
https://www.readbyqxmd.com/read/28191940/thorium-chemistry-in-oxo-tellurium-system-under-extreme-conditions
#13
Bin Xiao, Philip Kegler, Dirk Bosbach, Evgeny V Alekseev
Through the use of a high-temperature/high-pressure synthesis method, four thorium oxo-tellurium compounds with different tellurium valence states were isolated. The novel inorganic phases illustrate the intrinsic complexity of the actinide tellurium chemistry under extreme conditions of pressure and temperature. Th2Te3O11 is the first instance of a mixed-valent oxo-tellurium compound, and at the same time, Te exhibits three different coordination environments (Te(IV)O3, Te(IV)O4, and Te(VI)O6) within a single structure...
February 13, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28191931/laser-synthesis-and-processing-of-colloids-fundamentals-and-applications
#14
Dongshi Zhang, Bilal Gökce, Stephan Barcikowski
Driven by functionality and purity demand for applications of inorganic nanoparticle colloids in optics, biology, and energy, their surface chemistry has become a topic of intensive research interest. Consequently, ligand-free colloids are ideal reference materials for evaluating the effects of surface adsorbates from the initial state for application-oriented nanointegration purposes. After two decades of development, laser synthesis and processing of colloids (LSPC) has emerged as a convenient and scalable technique for the synthesis of ligand-free nanomaterials in sealed environments...
February 13, 2017: Chemical Reviews
https://www.readbyqxmd.com/read/28182958/positioning-metal-organic-framework-nanoparticles-within-the-context-of-drug-delivery-a-comparison-with-mesoporous-silica-nanoparticles-and-dendrimers
#15
Stefan Wuttke, Marjorie Lismont, Alberto Escudero, Bunyarat Rungtaweevoranit, Wolfgang J Parak
Nanotechnology enables the creation of delivery vehicles able to overcome physiologically imposed barriers, allowing new approaches for reducing the unwanted side effects of systemic delivery of drug, increasing targeting efficiency and so improving therapy efficacy. Owing to the considerable advances in material sciences and pharmaceutics, a broad range of different inorganic or organic drug nanocarriers have been developed. Furthermore, researchers have shown that the combination of inorganic and organic chemistries in one single material, named metal-organic framework (MOF), offers structural designability at the molecular level together with tunable porosity and chemical functionalisability...
January 30, 2017: Biomaterials
https://www.readbyqxmd.com/read/28177217/postsynthetic-tuning-of-metal-organic-frameworks-for-targeted-applications
#16
Timur Islamoglu, Subhadip Goswami, Zhanyong Li, Ashlee J Howarth, Omar K Farha, Joseph T Hupp
Metal-organic frameworks (MOFs) are periodic, hybrid, atomically well-defined porous materials that typically form by self-assembly and consist of inorganic nodes (metal ions or clusters) and multitopic organic linkers. MOFs as a whole offer many intriguing properties, including ultrahigh porosity, tunable chemical functionality, and low density. These properties point to numerous potential applications, including gas storage, chemical separations, catalysis, light harvesting, and chemical sensing, to name a few...
February 8, 2017: Accounts of Chemical Research
https://www.readbyqxmd.com/read/28174041/occurrence-origin-and-toxicity-of-disinfection-byproducts-in-chlorinated-swimming-pools-an-overview
#17
REVIEW
Tarek Manasfi, Bruno Coulomb, Jean-Luc Boudenne
Disinfection treatments are critical to conserve the microbiological quality of swimming pool water and to prevent water-borne infections. The formation of disinfection byproducts (DBPs) in swimming pools is an undesirable consequence resulting from reactions of disinfectants (e.g. chlorine) with organic and inorganic matter present in pool water, mainly brought by bathers. A considerable body of occurrence studies has identified several classes of DBPs in swimming pools with more than 100 compounds detected, mainly in chlorinated freshwater pools...
January 30, 2017: International Journal of Hygiene and Environmental Health
https://www.readbyqxmd.com/read/28167428/promising-characteristics-of-gradient-porosity-ti-6al-4v-alloy-prepared-by-slm-process
#18
Michaela Fousová, Dalibor Vojtěch, Jiří Kubásek, Eva Jablonská, Jaroslav Fojt
Porous structures, manufactured of a biocompatible metal, mimicking human bone structure are the future of orthopedic implantology. Fully porous materials, however, suffer from certain drawbacks. To overcome these, gradient in structure can be prepared. With gradient in porosity mechanical properties can be optimized to an appropriate value, implant can be attributed a similar gradient macrostructure as bone, tissue adhesion may be promoted and also various modification with organic or inorganic substances are possible...
January 31, 2017: Journal of the Mechanical Behavior of Biomedical Materials
https://www.readbyqxmd.com/read/28157324/monolayer-of-hydrazine-facilitates-the-direct-covalent-attachment-of-c60-fullerene-to-a-silicon-surface
#19
Fei Gao, Andrew V Teplyakov
The development of oxygen-free organic-inorganic interfaces has led to new schemes for the functionalization of silicon surfaces with nitrogen-based chemical groups. However, building layers of large structures directly on this functionalized surface has remained elusive. This work confirms the path to form a stable interface between silicon and buckminsterfullerene C60 based on covalent chemical bonds. The starting point for this modification is the hydrazine-reacted Si(111) surface with the diamine functionality, which is further reacted directly with the C60 molecules...
February 13, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28140491/poly-p-phenylene-iminoborane-a-boron-nitrogen-analogue-of-poly-p-phenylene-vinylene
#20
Thomas Lorenz, Merian Crumbach, Thomas Eckert, Artur Lik, Holger Helten
Substitution of selected CC units in π-conjugated organic frameworks by their isoelectronic and isosteric BN units (BN/CC isosterism) has proven to be a successful concept for the development of BN-doped polycyclic aromatic hydrocarbons (PAHs) with intriguing properties and functions. The first examples have just demonstrated the applicability of this approach to polymer chemistry. Herein, we present the synthesis and comprehensive characterization of the first poly(p-phenylene iminoborane). This novel inorganic-organic hybrid polymer can be regarded as a BN analogue of the well-known poly(p-phenylene vinylene) (PPV)...
March 1, 2017: Angewandte Chemie
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