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Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 132 for “"Proton transfer"”.
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Proton Transfer Networks and the Mechanism of Long Range Proton Transfer in Proteins
… the respiratory chain, are based on long range proton transfer (LRPT) reactions. Even since these LRPT reactions have been heavily investigated in the last decades, the mechanism of these reactions is still not completely understood. The reaction kinetics of the LRPT are under heavy discussion …
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Single proton transfer on 55Mn
… distributions, allowing for l = 0, 1, 2 and 3 transfers. An optical-model analysis of the (d,d) data has been performed in order to yield optimum values of the potential parameters required for calculating the distorted wave-functions associated with the entrance channel.
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Development of Proton-transfer reaction mass spectrometry techniques
Contains fulltext : 30039_deveofprr.pdf (Publisher’s version ) (Open Access)
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Excited state proton transfer in 2-substituted benzothiazoles
… An investigation has been made into the protonation and deprotonation of 2-phenylbenzothiazole, 2-(2'-methoxyphenyl)benzothiazole), HBT and derivatives of HBT with bromine, chlorine, hydroxy, methoxy, methyl and nitro substituents in the 2-phenyl ring. Absorption and fluorescence spectra …
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Ab Initio Studies of Intramolecular Proton Transfer and Electronic Relaxation
"Excited state intramolecular proton transfer (ESIPT) and electronic relaxation were explored in a variety of small molecules, using a combination of quantum chemistry and ab initio molecular dynamics. The standard level of electronic structure treatment was provided by complete active space …
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Excited state intramolecular proton transfer (ESIPT) to nitrogen in heterocyclic compounds
Excited state intramolecular proton transfer (ESIPT) reactions have aroused considerable interest in the last 10-15 years. The ESIPT reaction is normally extremely rapid and yields excited species of considerably lower energy than the initial Franck-Condon excited state. ESIPT has therefore been …
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Fluctuations and Instantons in Complex Landscapes: From Ligand Unbinding to Proton Transfer
… for malonaldehyde, a system in which proton tunneling is critical.
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Complex-induced proximity effects in proton transfer and halogen-metal exchange reactions
Reactions in which there is formal intramolecular transfer of an acidic deuterium to a site of halogen-lithium exchange could be interpreted to show that initial halogen-lithium exchange occurs faster than loss of the acidic deuterium. However studies of the competition between halogen-metal …
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Measurement of Proton Transfer Reaction Rates in a Microwave Cavity Discharge Flowing Afterglow
… Reaction efficiency depends primarily upon the proton affinity of the molecules. All the measurements were obtained using the newly developed microwave cavity discharge flowing afterglow (MCD-FA) apparatus. This device uses an Asmussen-type microwave cavity discharge ion source that is spatially …
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Mutagenesis investigations into proton transfer pathways and control points in respiratory complex I
… protein that uses the energy from electron transfer from NADH to ubiquinone to transport four protons across an energy transducing membrane. The protons contribute to building the proton-motive force that powers oxidative phosphorylation, and the oxidation of NADH is crucial for NADH/NAD+ …
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Applications of Proton Transfer Reaction and Selected Ion Flow Tube Mass Spectrometry in Health Monitoring
This thesis investigates the use of Volatile Organic Compounds (VOCs) in disease diagnosis and monitoring. VOCs may be found in the human body, in exhaled breath, faecal matter, urine, and skin. Analysis of the volatile profile produced in the human body can provide an indicator of metabolic …
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Computational Analysis of the Proton Transfer to the Secondary Quinone of Type II Photosynthetic Reaction Centers.
… Gradienten durch die Reduzierung und Protonierung eines Coenzym Q Moleküls, dass in der QB Bindungstasche des Proteins gebunden ist. Die Pigmente des Typ II RC, nämlich des pflanzlichen Photosystem II RC (PSII RC) und dessen evolutionären Vorfahren, dem bakteriellen RC (bRC), sind in …
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A trajectory-based approach to modeling nonlinear infrared spectra : interrogating strong hydrogen bonds and proton transfer
… liquid water, strong hydrogen bonds, and proton transfer reactions using ab initio calculations, model potentials, and molecular dynamics. Dynamical information is bestowed upon these trajectories through either a Langevin-like Brownian oscillator model for the bath, full molecular …
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Resonance Two Photon Ionization Study of Binary Clusters of Styrene with Polar Molecules
… of styrene. Size-specified intracluster proton transfer reactions were observed for mixed clusters of styrene dimer with water, methanol and ethanol molecules. It was proposed that the polar molecules tend to aggregate around the olefin center, which promotes the transfer of the charge …
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Potential Energy Surfaces for Intermolecular Proton Transfers in Crystalline Aspirin: A Computational Study
… the potential energy surface of intermolecular proton transfers in crystalline aspirin. Using these surfaces the importance of intermolecular interactions and excited states to the proton transfer were also explored. In addition, the ability of ab initio molecular orbital methods and density …
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Elucidating the pumping mechanism of bacteriorhodopsin using dynamic nuclear polarization enhanced magic angle spinning NMR
… one lingering question regarding bR's primary proton transfer pathway and conduct distance measurements near the active site. The pathway of bR's primary proton transfer has been the subject of scrutiny for many years. DNP MAS NMR bond length measurements of the SB proton reveal an elongated …
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Kinetic studies of the mechanism of transimination
… indicating a change in rate limiting step from proton transfer to some other step. The intermediate formed in this sequence is thought to be a geminal-diamine. A Bronsted plot for general base catalysis of the reaction with 2,2,2- trifluoroethylamine is curved with limiting slopes of 1.0, for …
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Hydrolysis of alpha-D-glucosamine-l-phosphate
… page 7) had P-O cleavage with intramolecular proton transfer to ester oxygen. Species II is believed to have the same mechanism of hydrolysis as monoanion of methyl phosphate and monoanion of ∝-D-Glucosamine-1-phosphate. This study indicates that Species III s reactive, while the dianion of …
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Consequences of Oxidative DNA Damage: Base-Pair Dissociation, Singlet Oxygenation and DNA-Protein Crosslinking
… dissociation links to intra-base pair proton transfer originating from the N1-H at the Watson-Crick edge of 9MOG, enhancing understanding towards the base-pair fragmentation assisted by proton transfer. Taking an account into base-pair dissociation of [9MOG·1MC]•+, the second project …
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Controlling kinetic branching in C0₂-to-fuels catalysis
… branch points. We identify the differential proton-coupling requirements for CO₂ versus H+ activation on polycrystalline Au surfaces that establish a mechanistic basis for CO versus H₂ product selectivity. Electrokinetic data are consistent with a mechanism of CO production involving …
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