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Showing 1 to 15 of 15 for “"Marcus theory"”.
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Marcus Theory Applied To Acetal Cleavage And Aldol Reactions
… agree well with rate constants predicted by Marcus Theory, supporting the utility of Marcus Theory in the prediction of rates of unstudied aldol reactions.
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Computing the energetic component of the charge-transfer symmetry factor
… electron-transfer reaction that obeys Marcus theory to a good approximation. This theory uses the energy difference between the two empirical valence bond states as the reaction coordinate and quantitatively predicts the location of the transition state and activation parameters. The …
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Electronic Structure Methods for the Investigation of Nonadiabatic Dynamics
… necessary for approximating rates using Marcus theory. In addition, analytic techniques are developed that measure the impact of nuclear motion on electronic states, which can be used in the context of a dynamics simulation to approximate rates of energy transfer, charge transfer, or …
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Rearrangements of Radical Anions Generated from Cyclopropyl Ketones
… energies of substrates were derived using Marcus theory. Conjugative interactions with the cyclopropyl group are discussed.
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Mathematical modeling of lithium-ion intercalation particles and their electrochemical dynamics
… coating layer. We also work on the Marcus theory, which is demonstrated to be a better theoretical framework for heterogeneous electron transfer at the surface of intercalated particles in the batteries. We provide simple closed-form approximations to both the symmetric …
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Unusual Electron Transfer Rate Effects due to Pyridyl Ring Substituents and Trace Group VIII b Hexacyano Complexes as Added Salts
… by using the stopped-flow kinetic spectroscopy. Marcus theory rate <em>vs</em>. driving force plots yielded distinct families of lines depending on whether a 3- or 4- phenylpyridine ligand was present, and reactions of 4-phenylpyridine were in all cases the fastest. Both temperature dependent …
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Physical Models and Statistical Methods for Understanding Electrochemical Kinetics
… 2, I develop an extension to the classical Marcus kinetic theory of electron transfer that accounts for diffusive transport effects in the electrochemical double layer. In Chapter 3, I advance a simple physical explanation for why the reorganization energy, a key parameter in Marcus theory, …
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Molecular dynamics studies of proteins under perturbations
… in agreement with observations and also with Marcus theory at high temperatures.
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Engineering nanocarbon interfaces for electron transfer
… with rate parameters evaluated using Gerischer-Marcus theory, in order to examine the extent to which these reactions can be controlled stoichiometrically. These modeling results indicate that heterogeneities in SWCNT chiral population result in a large variance in the number of covalent …
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Hydrogen entry in Zircaloy-4 fuel cladding : an electrochemical study
… of radiolysis and CRUD. Density functional theory (DFT) was used to investigate the role of oxidized Zr(Fe,Cr)2 second phase particles. Chemical potentials and the electron chemical potential were used to connect these two modeling efforts. A radiolysis model was developed for the primary …
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Environmental effects on the rate of electron transfer in mixed-valence molecules
… freezing studies it was found that classical Marcus theory does not appear to be applicable to these systems. Also, a pronounced concentration dependence was observed for the IT band characteristics. It was shown that these effects resulted from the formation of ion aggregates in solution. …
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Bridging Mesoscale Phenomena and Macroscopic Properties in Block Copolymers Containing Ionic Interactions and Hydrogen Bonding
… contributed to the kinetic differences, and the Marcus theory was applied to explain the polymerization kinetic differences which showed promising simulation results. RAFT polymerization readily prepared AB diblock, ABA triblock and (AB)3 3-arm diblock copolymers using the ionic liquid (IL) …
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Exploring chemical reaction complexity : application to hydrogen combustion
… We describe a method based on collision gas theory that can be used with CMD simulations to explain the observed trends. In Chapter 3, we provide results for Nudged Elastic Band method (NEB) to characterize potential energy profiles for the bi- and ter-molecular reactions predicted by ReaxFF. …
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Study of the highly oxidizing centers in the metmyoglobin-H2O2 reaction
… kinetic data for the three a 4 LRu derivatives. Marcus theory analysis of the k ET (0.74, 1.8, 3.6 s -1 for L = Isn, Pyr, NH 3 ) extracted from the k obs1 's yielded a reorganization energy (n) of 1.8 eV for Ru II [arrow right] Fe IV = O ET in the a 4 LRu derivatives, but a n of 2.1 eV for the a …
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Mechanistic Investigations of Hydrogen and Oxygen Atom Transfer Reactions by Manganese-Oxygen Species
… complexes are much faster than expected from the Marcus theory of outer-sphere electron-transfer. Therefore, we conclude that these reactions proceed by a single-step OAT mechanism. Thus, large variations in sulfoxidation reactions by this series of manganese(IV)-oxo complexes occur without a …