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Molecular simulations of outersphere reorganization energies for intramolecular electron and hole transfer in polar solvents

Leontyev, I V; Tovmash, A V; Vener, M V; Rostov, Ivan; Basilevsky, M V

Description

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 nonpo

dc.contributor.authorLeontyev, I V
dc.contributor.authorTovmash, A V
dc.contributor.authorVener, M V
dc.contributor.authorRostov, Ivan
dc.contributor.authorBasilevsky, M V
dc.date.accessioned2015-12-13T22:52:24Z
dc.identifier.issn0301-0104
dc.identifier.urihttp://hdl.handle.net/1885/81555
dc.description.abstractOutersphere 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 nonpo
dc.publisherElsevier
dc.sourceChemical Physics
dc.subjectKeywords: Electron transfer; Inertial polarization; Inertialess polarization; Molecular dynamical simulation; Reorganization energy
dc.titleMolecular simulations of outersphere reorganization energies for intramolecular electron and hole transfer in polar solvents
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume319
dc.date.issued2005
local.identifier.absfor030799 - Theoretical and Computational Chemistry not elsewhere classified
local.identifier.ariespublicationMigratedxPub9831
local.type.statusPublished Version
local.contributor.affiliationLeontyev, I V, Karpov Institute of Physical Chemistry
local.contributor.affiliationTovmash, A V, Karpov Institute of Physical Chemistry
local.contributor.affiliationVener, M V, Karpov Institute of Physical Chemistry
local.contributor.affiliationRostov, Ivan, Administrative Division, ANU
local.contributor.affiliationBasilevsky, M V, Karpov Institute of Physical Chemistry
local.description.embargo2037-12-31
local.bibliographicCitation.startpage4
local.bibliographicCitation.lastpage15
local.identifier.doi10.1016/j.chemphys.2005.03.037
dc.date.updated2015-12-11T10:50:56Z
local.identifier.scopusID2-s2.0-28644450607
CollectionsANU Research Publications

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