Global ETD Search
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 15 of 15 for “"Reorganization energy"”.
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Understanding cation catalytic effects in electron transfer reactions at molecular scale
… of water in the solution; thereby, modifying the reorganization en- ergy associated with the electron transfer. In direct pathway, cations pair up with the redox centers to modulate the local solvation characteristics, which in turn changes not only the reorganization energy but aslo the coupling …
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The Influence of Inner-Sphere Reorganization on Rates of Interfacial Electron Transfer in Transition Metal-Based Redox Electrolytes
… a promising approach to achieve clean, renewable energy production on a global scale. However, the widespread implementation of this technology is limited due to the intricate challenges associated with its complex electrochemical processes. One such challenge is the formation of long-lived …
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The ground and excited state molecular structure of model systems undergoing photochemical processes and the characterization of active agents by means of vibrational spectroscopy and theoretical calculations
… density functional theory (DFT) and potential energy distribution (PED) calculations were carried out for an exact assignment of the vibrational spectra. Complete active space self consistent field (CASSCF) and configuration interaction (CI) calculations for some model systems were also …
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Density functional theory study of the conductivity of the biphenalenyl radical dimer
… conductivity by investigating the ground state energy, HOMO-LUMO gap, charge localization, and reorganization energies, as these are the main contributing factors to crystal conduction. We find that there is only a slight difference between the singlet state and triplet state HOMO-LUMO gaps. In …
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Structure and function relationship of cytochrome c studied by NMR and molecular dynamics simulations
… Finally, calculations of Marcus solvent reorganization energy were carried out using the determined solution structures to provide a fundamental understanding of the electron-transfer process of cytochrome c.
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Physical Models and Statistical Methods for Understanding Electrochemical Kinetics
… a simple physical explanation for why the reorganization energy, a key parameter in Marcus theory, exhibits marked attenuation upon approach to a constant potential electrode surface. Finally, in Chapter 4, I apply molecular dynamics simulations of the electrochemical double layer (EDL) to …
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Studies on the synthesis and the transport properties of organic materials
… of the fluorene bridge leads to a larger reorganization energy, due to increased vibration contributions in the bridge for the neutral/cation electron-exchange reaction relative to the analogous biphenyl-bridged system. OLEDs have been fabricated using blends of the fluorene-bridged …
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Ligand participation in energy storage electrocatalysis and photocatalysis
… or photochemical production of fuels using energy from the sun is an attractive approach for storing solar energy. However, the development of efficient and inexpensive catalysts is necessary to facilitate these reactions. While a number of molecular catalysts do exist for this purpose, a …
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The Role of Charge Transfer Induced Spin Crossover Complexes on Charge-Separated State Lifetime in Photoelectrochemical Devices
… fuel production, the conversion of solar energy into chemical energy is one of the great interests of storing high-density energy. The relatively low observed quantum yields (~19%) for such process compared to theoretical efficiencies (in the range of 30-40%, depending on target reaction) …
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Study of the highly oxidizing centers in the metmyoglobin-H2O2 reaction
… 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 5 Ru derivative. From the latter, it is concluded that ET is strongly gated in the a 5 Ru derivative, and this is …
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Understanding the Structure-Property Relationship in Diketopyrrolopyrroles for Organic Electronics
… ratio of the CT-state density or reducing the reorganization energy, thus resulting in an increase of the Voc. However, these results may have been affected by differences in polymer molecular weight. Three additional ring sizes of the encapsulated monomer were also investigated, followed by …
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NMR studies of the exchange reactions of CH3CN.BX3 with excess CH3CN /|nJoseph Fogelman. -- 260 St. Catharines, Ont. : [s. n.],
… and they have rejected the earlier concept of reorganization energy in explaining the formation of the adduct bond (19).
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Expanding the chemistry of a cupredoxin by designing nonnative active sites and using abiological metals
… electron transfer partners because of their low reorganization energy imparted by rigged tertiary structure of the protein. Copper-dependent monooxygenases, such as lytic polysaccharide monooxygenase (LPMO) and particulate methane monooxygenase (pMMO), catalyze the hydroxylation of organic …
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Analytical and numerical studies of photo-injected charge transport in molecularly-doped polymers
… been shown to arise from the correlated Gaussian energy distribution of transport sites encountered by charges undergoing hopping transport through the material. Analytical and numerical studies of photo-injected charge transport in these materials are presented here with an attempt to understand …
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Fine���tuning the reduction potential of Cupredoxin proteins by altering secondary coordination sphere interactions
… redox active site is able to maintain a low reorganization energy associated with reduction or oxidation, which manifests as highly efficient ET. How the Em values of these proteins can vary so greatly and in very small, ~50 mV increments, with seemingly little to no change to the redox site …