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Molecular simulations of outersphere reorganization energies in polar and quadrupolar solvents. The case of intramolecular electron and hole transfer

Date

Authors

Vener, M V

Tovmash, A V

Rostov, Ivan

Basilevsky, M V

Publisher

American Chemical Society

Abstract

Outersphere reorganization energies (λ) for intramolecular electron and hole transfer are studied in anionand cation-radical forms of complex organic substrates (p-phenylphenyl-spacer-naphthyl) in polar (water, 1,2-dichloroethane, tetrahydrofuran) and qu

Keywords

Keywords: Computer simulation; Electron mobility; Electrostatics; Hole mobility; Mathematical models; Molecular dynamics; Permittivity; Polarization; Complex organic substrates; Electrostatic polarization; Outersphere reorganization energies; Quadrupolar solvents;

URI

http://hdl.handle.net/1885/17233

Collections

Open Access Research

Source

Journal of Physical Chemistry B

Type

Journal article

DOI

10.1021/jp061069h

Restricted until

2037-12-31

Downloads

File

Description

01_Vener_Molecular_simulations_of_2006.pdf (63.68 KB)