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DFT/TD-DFT analysis of structural, electrochemical and optical data from mononuclear osmium and heterobinuclear osmium-ruthenium alkynyl complexes

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Kulasekera, Erandi; Petrie, Simon; Stranger, Robert; Cifuentes, Marie; Humphrey, Mark

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Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations of the molecular structures, optical absorption spectra, and spectroelectrochemical behavior of the complexes trans-[Os(CCC6H 4-4-CCH)Cl(dppe)2] (1), trans,trans-[(dppe) 2ClOs(CC

dc.contributor.authorKulasekera, Erandi
dc.contributor.authorPetrie, Simon
dc.contributor.authorStranger, Robert
dc.contributor.authorCifuentes, Marie
dc.contributor.authorHumphrey, Mark
dc.date.accessioned2015-12-10T23:05:50Z
dc.identifier.issn0022-328X
dc.identifier.urihttp://hdl.handle.net/1885/62529
dc.description.abstractDensity functional theory (DFT) and time-dependent DFT (TD-DFT) calculations of the molecular structures, optical absorption spectra, and spectroelectrochemical behavior of the complexes trans-[Os(CCC6H 4-4-CCH)Cl(dppe)2] (1), trans,trans-[(dppe) 2ClOs(CC
dc.publisherElsevier
dc.sourceJournal of Organometallic Chemistry
dc.titleDFT/TD-DFT analysis of structural, electrochemical and optical data from mononuclear osmium and heterobinuclear osmium-ruthenium alkynyl complexes
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume748
dc.date.issued2013
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationu4005981xPUB708
local.type.statusPublished Version
local.contributor.affiliationKulasekera, Erandi, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationPetrie, Simon, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationStranger, Robert, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCifuentes, Marie, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationHumphrey, Mark, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.startpage21
local.bibliographicCitation.lastpage28
local.identifier.doi10.1016/j.jorganchem.2013.07.010
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2015-12-10T08:49:22Z
local.identifier.scopusID2-s2.0-84887052871
local.identifier.thomsonID000326373900005
CollectionsANU Research Publications

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