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

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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.date.issued2013
dc.date.updated2015-12-10T08:49:22Z
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.identifier.issn0022-328X
dc.identifier.urihttp://hdl.handle.net/1885/62529
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.bibliographicCitation.lastpage28
local.bibliographicCitation.startpage21
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.contributor.authoruidKulasekera, Erandi, u4712283
local.contributor.authoruidPetrie, Simon, u9800071
local.contributor.authoruidStranger, Robert, u8708796
local.contributor.authoruidCifuentes, Marie, u9410034
local.contributor.authoruidHumphrey, Mark, u9400918
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
local.identifier.ariespublicationu4005981xPUB708
local.identifier.citationvolume748
local.identifier.doi10.1016/j.jorganchem.2013.07.010
local.identifier.scopusID2-s2.0-84887052871
local.identifier.thomsonID000326373900005
local.type.statusPublished Version

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