Molecular simulations of outersphere reorganization energies for intramolecular electron and hole transfer in polar solvents (original) (raw)

Chemical Physics, 2005

Abstract

Outersphere reorganization energies (λ) for intramolecular electron transfer (ET) and hole transfer are studied in anion- and cation-radical forms of complex organic substrates (biphenylyl-spacer-naphtyl) in polar solvents simulated by means of the nonpolarizable models of water and 1,2-dichloroethane. The earlier elaborated molecular/continuum approach (the MD/FRCM, J. Chem. Phys., 119 (2003) 8024) is used; this method provides a physically relevant background

Ivan Rostov hasn't uploaded this paper.

Let Ivan know you want this paper to be uploaded.

Ask for this paper to be uploaded.