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

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

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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

dc.contributor.authorVener, M V
dc.contributor.authorTovmash, A V
dc.contributor.authorRostov, Ivan
dc.contributor.authorBasilevsky, M V
dc.date.accessioned2015-12-07T22:13:59Z
dc.identifier.issn1520-6106
dc.identifier.urihttp://hdl.handle.net/1885/17233
dc.description.abstractOutersphere 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
dc.publisherAmerican Chemical Society
dc.sourceJournal of Physical Chemistry B
dc.subjectKeywords: Computer simulation; Electron mobility; Electrostatics; Hole mobility; Mathematical models; Molecular dynamics; Permittivity; Polarization; Complex organic substrates; Electrostatic polarization; Outersphere reorganization energies; Quadrupolar solvents;
dc.titleMolecular simulations of outersphere reorganization energies in polar and quadrupolar solvents. The case of intramolecular electron and hole transfer
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume110
dc.date.issued2006
local.identifier.absfor030699 - Physical Chemistry not elsewhere classified
local.identifier.ariespublicationu4171551xPUB1
local.type.statusPublished Version
local.contributor.affiliationVener, M V, Karpov Institute of Physical Chemistry
local.contributor.affiliationTovmash, A 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.startpage14950
local.bibliographicCitation.lastpage14955
local.identifier.doi10.1021/jp061069h
dc.date.updated2015-12-07T07:22:05Z
local.identifier.scopusID2-s2.0-33748328156
CollectionsANU Research Publications

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