Nuclear reorganization barriers to electron transfer
نویسندگان
چکیده
منابع مشابه
Solvational Barriers to Interfacial Electron Transfer: Minimization via Valence Delocalization
Standard rate constants (k,) for interfacial electron transfer (ET) have been obtained for several redox couples featuring very small internal activation barriers. To render these ordinarily fast rates more easily measurable, we have employed low-defect-density, highly ordered pyrolytic graphite (HOPG) as an electrode material (see: Allred and McCreery, Anal. Chem. 1992,64,444). At the HOPG/aqu...
متن کاملSolvent Reorganization in Long-Range Electron Transfer: Density Matrix Approach
The dynamics of charge transfer from a photoexcited donor to an acceptor coupled through a bridge is investigated by using a correlation-function approach in Liouville space that takes into account solvent dynamics with an arbitrary distribution of time scales. The timeand frequency-resolved fluorescence spectrum from the acceptor is used to probe the scaling of the ET rate with bridge size. Th...
متن کاملA molecularly based theory for electron transfer reorganization energy.
Using field-theoretic techniques, we develop a molecularly based dipolar self-consistent-field theory (DSCFT) for charge solvation in pure solvents under equilibrium and nonequilibrium conditions and apply it to the reorganization energy of electron transfer reactions. The DSCFT uses a set of molecular parameters, such as the solvent molecule's permanent dipole moment and polarizability, thus a...
متن کاملSolvent reorganization energy of electron-transfer reactions in polar solvents.
A microscopic theory of solvent reorganization energy in polar molecular solvents is developed. The theory represents the solvent response as a combination of the density and polarization fluctuations of the solvent given in terms of the density and polarization structure factors. A fully analytical formulation of the theory is provided for a solute of arbitrary shape with an arbitrary distribu...
متن کاملReorganization energy for internal electron transfer in multicopper oxidases.
We have calculated the reorganization energy for the intramolecular electron transfer between the reduced type 1 copper site and the peroxy intermediate of the trinuclear cluster in the multicopper oxidase CueO. The calculations are performed at the combined quantum mechanics and molecular mechanics (QM/MM) level, based on molecular dynamics simulations with tailored potentials for the two copp...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Pure and Applied Chemistry
سال: 1988
ISSN: 1365-3075,0033-4545
DOI: 10.1351/pac198860121817