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Wyniki wyszukiwania dla: CATION COUPLED ELECTRON TRANSFER REACTION
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Impedance of cation-coupled electron transfer reaction: Theoretical description of one pathway process
PublikacjaIt has been assumed that cation electron coupled charge transfer can be conducted in accordance with two mutually coupled reactions. Using a differential method an expression was introduced which describes the impedance of a cation electron coupled transfer reaction. Also, an electrical equivalent circuit has been defined. The total faradaic impedance is the sum of electron transfer impedance and cation transfer impedance. Issues...
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Impedance of cation-coupled electron transfer reaction: teoretical description of one pathway process
PublikacjaPrzyjęto możliwość występowanie dwóch wzajemnie sprzężonych reakcji. Opisana została impedancja sprzężonej reakcji przeniesienia elektronu z kationem. Wyznaczony został również model elektrycznego schematu zastępczego. Całkowita impedancja Faradayowska jest sumą impedancji przeniesienia elektronu i impedancji przeniesienia kationu. Przykłady pomiaru impedancyjnego w warunkach potencjostatycznych i potencjodynamicznych zostały omówione....
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Multi-state vibronic interactions in the fluorobenzene radical cation: The importance of quadratic coupling terms
PublikacjaThe multi-mode multi-state vibronic interactions in the set of X^2B_1 - D^2A_1 electronic states of the monofluoro benzene radical cation are investigated theoretically, based on a quadratic vibronic coupling approach. The underlying ionization potentials and coupling constants are obtained from ab initio coupled-cluster calculations. Previous investigations (relying on the linear coupling approach) are extended by including all...
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Photoinduced electron transfer in 5-bromouracil labeled DNA. A contrathermodynamic mechanism revisited by electron transfer theories
PublikacjaThe understanding of the 5-bromouracil (BrU) based photosensitization mechanism of DNA damage is of large interest due to the potential applications in photodynamic therapy. Photoinduced electron transfer (ET) in BrU labeled duplexes comprising the 50 -GBrU or 50 -ABrU sequence showed that a much lower reactivity was found for the 50 -GBrU pattern. Since the ionization potential of G is lower than that of A, this sequence selectivity...
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Online Volatile Compound Emissions Analysis Using a Microchamber/Thermal Extractor Coupled to Proton Transfer Reaction-Mass Spectrometry
PublikacjaIndoor air is a complex and dynamic mixture comprising manifold volatile organic compounds (VOCs) that may cause physiological and/or psychological discomfort, depending on the nature of exposure. This technical note presents a novel approach to analyze VOC emissions by coupling a microchamber/thermal extractor (μ-CTE) system to a proton transfer reaction-mass spectrometer (PTR-MS). This configuration provides an alternative to...
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The Role of Electron Transfer in the Fragmentation of Phenyl and Cyclohexyl Boronic Acids
PublikacjaIn this study, novel measurements of negative ion formation in neutral potassium-neutral boronic acid collisions are reported in electron transfer experiments. The fragmentation pattern of phenylboronic acid is comprehensively investigated for a wide range of collision energies, i.e., from 10 to 1000 eV in the laboratory frame, allowing some of the most relevant dissociation channels to be probed. These studies were performed in...
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Proton Transfer Reaction Mass Spectrometry for Plant Metabolomics
PublikacjaVolatile organic compounds (VOCs) emitted by plants are a valuable source of information on their growth, theirresponse to stress, and the condition of their habitat. The recent trend in the analysis of low-mass molecules ofplant origin is metabolomics, which in the context of volatiles is often referred to as volatolomics. It requires theuse of modern analytical instrumentation...
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Ball milling treatment of Mn3O4 regulates electron transfer pathway for peroxymonosulfate activation
PublikacjaHeterogeneous metal catalysts have attracted considerable interest in advanced oxidation processes (AOPs) for wastewater treatment by activating peroxymonosulfate (PMS). However, it remains challenging to the rational design of efficient reaction pathway for high-performance contaminants removal by regulating the inherent structure of metal oxides. Herein, a high-energy ball milling method was employed to modulate the electronic...
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Anionic states of C6Cl6 probed in electron transfer experiments
PublikacjaThis is the first comprehensive investigation on the anionic species formed in collisions of fast neutral potassium (K) atoms with neutral hexachlorobenzene (C6Cl6) molecules in the laboratory frame range from 10 up to 100 eV. In such ion-pair formation experiments, we also report a novel K+ energy loss spectrum obtained in the forward scattering giving evidence of the most accessible electronic states. The vertical electron affinity...
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New reaction of dithiophosphoric acids with O-thioacylhydroxylamines. Nucleophilic substitution or single electron transfer process?
PublikacjaUdowodniono, że dipodstawione lub sterycznie przeszkodzone hydroksyloaminy reagują z przestrzennie rozbudowanymi S-tioacyloditiofosforanami dając odpowiednie O-tioacylohydroksyloaminy. Dalsza reakcja O-tioacylohydroksyloaminy z kwasem ditiofosforowym prowadzi do powstania disiarczku acylowo tiofosfo-rylowego oraz soli amoniowej kwasu ditiofosforowego. Wpływ pułapek rodnikowych na wydajność tej reakcji świadczy dobitnie, że w procesie...
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Mixed, quantum-classical description of electron density transfer in the collision process
PublikacjaIn this work, we investigate an ion-atom model describing the time-dependent evolution of electron density during the collision. For a S3+- H system, numerical simulations are based on classical trajectory calculations, and the electron density behaviour is described with the time-dependent Schrödinger equation. We apply the finite difference method to obtain quantitative insights into the charge transfer dynamics, providing detailed...
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Mechanochemically synthesized Mn3O4@β-cyclodextrin mediates efficient electron transfer process for peroxymonosulfate activation
PublikacjaThe rational surface engineering of heterogeneous catalysts is of great significance in advanced oxidation processes (AOPs) for eliminating refractory contaminants but remains challenging. In this study, β-cyclodextrin modified Mn3O4 (Mn3O4@β-CD) was prepared through a mechanochemical approach for peroxymonosulfate (PMS) activation, which achieved efficient bisphenol A (BPA) removal via electron transfer process (ETP). The reactive...
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Tuning of eg electron occupancy of MnCo2O4 spinel for oxygen evolution reaction by partial substitution of Co by Fe at octahedral sites
PublikacjaTo study the effect of partial Co substitution by Fe in the B site of MnCo2O4 spinel on its physicochemical and electrochemical properties, a series of MnCo2-xFexO4 powders (x=0.125; 0.250; 0.500; 0.750; 1.000) were synthesized by means of the sol-gel method. The produced powders were characterized by powder X ray diffraction (pXRD), scanning and transmission electron microscopy (SEM & TEM) coupled with energy dispersive spectroscopy...
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Convenient Synthesis of Functionalized Unsymmetrical Vinyl Disulfides and Their Inverse Electron-Demand Hetero-Diels-Alder Reaction
PublikacjaThe simple, convenient, and efficient methods for the preparation of unsymmetrical vinyl disulfides with additional functional groups under mild conditions with moderate to high yields were designed. The developed methods include the reaction of S-vinyl phosphorodithioate with thiotosylates or S-vinyl thiotosylate with thiols. The designed methods allow for the synthesis of unsymmetrical vinyl disulfides with additional functionalities...
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Novel analytical approach for real-time monitoring of volatile Maillard reaction products emitted from the sugar-amino acid model system using proton transfer reaction mass spectrometry
PublikacjaIn the presented research, volatile Maillard reaction products formation in the two sugar-amino acid model systems, namely glucoselysine and ribose-lysine model systems were investigated using proton transfer reaction mass spectrometry. Obtained data were supported by the reference method, i.e., UV/Vis spectrometry. A number of volatile organic compounds were selected based on the correlation of the effect of Maillard reaction...
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Intramolecular Proton Transfer in the Radical Anion of Cytidine Monophosphate Sheds Light on the Sensitivities of Dry vs Wet DNA to Electron Attachment-Induced Damage
PublikacjaSingle-strand breaks (SSBs) induced via electron attachment were previously observed in dry DNA under ultrahigh vacuum (UHV), while hydrated electrons were found not able to induce this DNA damage in an aqueous solution. To explain these findings, crossed electron-molecular beam (CEMB) and anion photoelectron spectroscopy (aPES) experiments coupled to density functional theory (DFT) modeling were used to demonstrate the fundamental...
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Real-Time Monnitoring of Vegetable Oils' Thermal Degradation Using Proton Transfer Reaction Mass Spectrometry
PublikacjaThe volatile aldehydes, which are generated during frying, can be harmful to human health, therefore the concentration of these compounds in frying fumes should be monitored. In addition, aldehydes are markers of oils’ quality, and so it is possible to determine shelf-life or suitability for frying of these oils. Commonly, in order to determine aldehydes concentration gas chromatography is performed, however it does not allow for...
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Theoretical Investigation of the Electron-Transfer Dynamics and Photodegradation Pathways in a Hydrogen-Evolving Ruthenium-Palladium Photocatalyst
PublikacjaTime-dependent density functional theory calcula- tions combinedwith the Marcus theory of electron transfer (ET) were app lied on the molecular photocatalys t [(tbbpy) 2 Ru(tpph z)PdC l 2 ] 2 + in order to elucidate thelight-in- duced relaxation pathways populated upon excitation in the longer wavelength range of its absorption spectrum. The computational resultsshow that after the initial excitation, metal (Ru) to ligand (tpphz)chargetransfer...
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The importance of anchoring ligands of binuclear sensitizers on electron transfer processes and photovoltaic action in dye-sensitized solar cells
PublikacjaThe relatively low photon-to-current conversion efficiency of dye-sensitized solar cells is their major drawback limiting widespread application. Light harvesting, followed by a series of electron transfer processes, is the critical step in photocurrent generation. An in-depth understanding and fine optimization of those processes are crucial to enhance cell performance. In this work, we synthesize two new bi-ruthenium sensitizers...
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Dipole and Coulomb Forces in Electron Capture Dissociation and Electron Transfer Dissociation Mass Spectroscopy
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Effect of the Catalytic Center on the Electron Transfer Dynamics in Hydrogen-Evolving Ruthenium-Based Photocatalysts Investigated by Theoretical Calculations
PublikacjaThe light-induced relaxation pathways in the molecular photocatalyst [(tbbpy)2Ru(tpphz)PtCl2]2+ are investigated with time-dependent density functional theory calculations together with the Marcus theory of electron transfer (ET). The calculations show that metal (Ru) to ligand (tpphz) charge transfer (MLCT) triplet states are populated following an excitation in the longer wavelength range of the absorption spectrum, but that an...
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Fast method for the determination of the charge transfer coefficient of an electrode reaction
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Direct measurements of odorous volatile organic compounds present in biosolids cakes by Proton Transfer Reaction – Mass Spectrometry Technique
PublikacjaThis paper show the results of investigation of concentration of odorous chemical compounds emitted upon ageing of anaerobically stabilised biosolids that could contribute to the overall odour character of nuisance emissions. Biosolids samples from wastewater treatment plant were collected in spring time. Concentrations of volatile organic compounds using a US EPA flux hood and Proton Transfer Reaction-Time of Flight-Mass Spectrometry...
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A new method for real-time monitoring of volatiles in frying fumes using proton transfer reaction mass spectrometry with time-of-flight analyse
PublikacjaTo safeguard the consumers’ well-being, it is necessary to develop novel methods for determination of carcinogens in food, including volatiles generated during frying. The currently used procedures for analysis of volatile fraction of vegetable oils are not based on real-time measurements and thus do not enable the determination of carcinogenic compounds in frying fumes; instead, only the headspace or liquid fraction is sampled....
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UV-induced electron transfer between triethylamine and 5-bromo-2′-deoxyuridine. A puzzle concerning the photochemical debromination of labeled DNA
Publikacja5-Bromo-2'-deoxyuridine (BrdU) photosensitizes DNA to strand break formation. However, this type of photodamage is completely quenched by the presence of triethylamine (TEA) which originates from RP-HPLC purification commonly employed by oligonucleotide providers. While the presence of TEA in oligonucleotide samples does not interfere with PCR or other molecular biology applications, the mechanism of photochemical reaction proceeding...
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On-line assessment of oil quality during deep frying using an electronic nose and proton transfer reaction mass spectrometry
PublikacjaWe describe a novel method for the quality assessment of oil utilized for deep frying. The method is based on the analysis of frying fumes using a custom electronic nose. The quality score could be obtained after less than 3 min of analysis and without interrupting the frying process or sampling the oil directly. The obtained results were correlated with the peroxide value using a multivariate linear regression model. The most...
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Reversible electron charge transfer in single-wall carbon nanotubes
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Simulating Electron Transfer Attachment to a Positively Charged Model Peptide
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Monitoring of odors emitted from stabilized dewatered sludge subjected to aging using proton transfer reaction–mass spectrometry
PublikacjaOne of the potential emission sources of odorous compounds from wastewater treatment plants is sludge processing. The odorous compounds released from dewatered sludge can result in odor nuisance. This study concerns the use of flux hood chamber combined with proton transfer reaction—time of flight—mass spectrometry (PTR-MS) technique for periodical monitoring of odorous compounds emitted from aged, stabilized dewatered sludge samples...
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Analysis of volatile fraction of sweetie (Citrus maxima × Citrus paradisi) and its parent fruit using proton transfer reaction mass spectrometry
PublikacjaThe quality of the fruit is affected by several main ingredients and the aroma plays a fundamental role during the selection of fruit by consumers. In the case where several fruit have similar aromas and only one of them has specific health properties, it is very important to find the differences in the volatile organic compounds (VOCs) composition to distinguish these samples. Such situations are often found for hybrid fruit....
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Monitoring the BTEX Volatiles during 3D Printing with Acrylonitrile Butadiene Styrene (ABS) Using Electronic Nose and Proton Transfer Reaction Mass Spectrometry
PublikacjaWe describe a concept study in which the changes of concentration of benzene, toluene, ethylbenzene, and xylene (BTEX) compounds and styrene within a 3D printer enclosure during printing with different acrylonitrile butadiene styrene (ABS) filaments were monitored in real-time using a proton transfer reaction mass spectrometer and an electronic nose. The quantitative data on the concentration of the BTEX compounds, in particular...
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Silicon polypodands: powerful metal cation complexing agents and solid–liquid phase-transfer catalysts of new generation
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Green porous benzamide-like nanomembranes for hazardous cations detection, separation, and concentration adjustment
PublikacjaGreen biomaterials play a crucial role in the diagnosis and treatment of diseases as well as health-related problem-solving. Typically, biocompatibility, biodegradability, and mechanical strength are requirements centered on biomaterial engineering. However, in-hospital therapeutics require an elaborated synthesis of hybrid and complex nanomaterials capable of mimicking cellular behavior. Accumulation of hazardous cations like...
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Investigation of the Dynamism of Nanosized SOA Particle Formation in Indoor Air by a Scanning Mobility Particle Sizer and Proton-Transfer-Reaction Mass Spectrometry
PublikacjaTerpenes are VOCs of particular importance, since they are emitted from a wide range of indoor sources and are considered to be precursors of Secondary Organic Aerosol (SOA) formation. It has been proven that SOA particles, especially nanosized ones, pose a threat to human health. In this research, experiments with the application of an environmental chamber and real-time measurement techniques were carried out to investigate in...
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Evaluation of Terpene Decomposition in Kaffir Lime Juice during Storage Using Gas Chromatography–Mass Spectrometry and Proton Transfer Reaction–Mass Spectrometry
PublikacjaKaffir lime juice, often treated as production waste, can be a good source of terpenes. These compounds undergo various decomposition processes under the influence of external factors, especially during transportation and storage. In this paper, it was possible to monitor changes in the terpene profile of kaffir lime juice under different storage conditions, namely, 4 ◦C, 20 ◦C, and 35 ◦C. The identification of key decomposition...
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Toward better understanding of phosphoryl transfer reaction: the use of phosphoroorganic biocides in research studies
PublikacjaZamierzeniem autora było nakreślenie potencjalnych kierunków rozwoju badań z wykorzystaniem biocydów fosforoorganicznych (BFO) i związanej z nimi reakcji przeniesienia grupy fosforylowej (reakcja FT). Projektowane są nowe, wysoce selektywne inhibitory enzymów, które w pełni wyjaśniają rolę enzymów w warunkach normalnego funkcjonowania i w procesach patologicznych. Pozwoli to w konsekwencji na wyselekcjonowanie nowych terapeutyków...
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Materials for Mediator-free Electron Transfer in the Enzymatic Electrodes of Biobatteries and Biofuel Cells
PublikacjaWe present functionalization of single-walled carbon nanotubes (SWCNTs) and their application in the enzymatic fuel cells construction. SWCNTs were covalently modified with different types of aromatic moieties. Free radical reaction was employed to create direct carbon-carbon bond between moiety and SWCNTs. In second approach functionalization takes place through amide bonding. Functionalized SWCNTs were characterized by spectroscopy...
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Proton transfer reaction from some C–H acids to N-bases in polar aprotic solvents
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Novel Approach to Mo93m Isomer Depletion: Nuclear Excitation by Electron Capture in Resonant Transfer Process
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Possible mechanisms for protecting NCα bonds in helical peptides from electron-capture (or transfer) dissociation
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Analysis of volatile fraction of hybrid fruit pulp using Proton Transfer Reaction - Time-Of-Flight Mass Spectrometry
PublikacjaFruits and vegetables are important ingredients in human diet. Because of this, it is very important to know their exact composition and to control their quality. Based on the aroma of food products, it is possible to pre-evaluate their quality and freshness. The aim of this work was to characterize the volatile fraction of the hybrid fruit ‘sweetie’ using the modern analytical device PTR-TOFMS. Hybrid fruit samples are human-made...
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Prediction of Thymine Dimer Repair by Electron Transfer from Photoexcited 8-Aminoguanine or Its Deprotonated Anion
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On-line assessment of oil quality during deep frying using an electronic nose and proton transfer reaction mass spectrometry
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Bifunctional sulfur-silicon podands as new nucleophilic ionophores in acyl transfer reactions. Influence of monovalent cations on the reaction kinetics
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Solvent effects for proton transfer reaction from dimethyl(4-nitrophenyl)malonate to cis 1,2-bis(diethylaminomethyl)cyclohexane
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Vibrational inelastic electron-H2 scattering revisited: numerically converged coupled channels space frame calculations with model interaction
PublikacjaZderzeniowe wzbudzenie niższych oscylacyjnych poziomów molekuły H2 (^1Σ^+,g) przez elektrony o niskiej energii. Obliczenia wykonano przy użyciu empirycznego modelowego potencjału oraz przez rozwiązanie równania rozpraszania dwukanałowego w układzie współrzędnych, związanych z molekułą.
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Kinetic and equilibrium studies of the proton and deuteron transfer reaction between bis(2,4-dinitrophenyl)methane and strong nitrogen bases in acetonitrile
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Complementary Use of Multi-dimensional Gas Chromatography and Proton Transfer Reaction Mass Spectrometry for Identification of Rapeseed Oil Quality Indicators
PublikacjaThe change of concentration of various volatiles generated during frying may be an indicator of oil quality. Chemical compounds such as aldehydes, ketones, alcohols and carboxyl acids are the products of oxidation during thermal degradation of edible oils. Shown in this work is a complementary use of GC×GC-TOFMS and PTR-MS for the detection and determination of quality indicators of rapeseed oil. The former technique was used for...
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Study of Phase Transitions Occurring in a Catalytic System of ncFe-NH3/H2 with Chemical Potential Programmed Reaction (CPPR) Method Coupled with In Situ XRD
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Electron Density from Balmer Series Hydrogen Lines and Ionization Temperatures in Inductively Coupled Argon Plasma Supplied by Aerosol and Volatile Species
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