Dissociative electron transfer in donor-peptide-acceptor systems: Results for kinetic parameters from a density functional/polarizable continuum model

Article Abstract:

The main structural and electronic factors playing a role in intramolecular dissociative electron transfer of a simple donor-peptide-acceptor (D-peptide-A) model is investigated by an integrated computational protocol based on the density functional theory. A semiquantitative estimation of the rate constant governing electron transfer obtained by a direct quantum mechanical evaluation of all the terms entering the kinetic expressions based on the Marcus theory and its extension is shown.

Density functionals, Density functional theory

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Structure, energetics, and electronic coupling in the [(TCN[E.sub.2]).sup.-].encounter complex in solution: a polarizable continuum study

Article Abstract:

The polarizable continuum model (PCM) is used for studying the effect of solvent on the structure, energetics and electronic coupling element of the tetrocyanoethylene dimer radical anion. The studies have shown that the donor/acceptor electronic coupling element ([H.sub.DA]) has comparable magnitude in the gas phase and in solution for a given dimer structure.

Science & research, Research, Observations, Molecular dynamics, Spin coupling

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Closed-form expression of quantum electron transfer rate based on the stationary-phase approximation

Article Abstract:

Closed-form rate expression is derived on the basis of the stationary-phase approximation for the Fermi golden rule expression of the quantum electron-transfer (ET) rate. Numerical tests for a model Ohmic spectral density with an exponential cutoff demonstrate good performance of the derived expressions in the respective regions of the validity.

Quantum theory, Quantum mechanics

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