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DFT calculation of static first hyperpolarizabilities and linear optical properties of metal alkynyl complexes

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

Description

Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are reported for a set of organometallic compounds for which the first hyperpolarizability values, β, have previously been determined in the laboratory. Th

dc.contributor.authorKulasekera, Erandi
dc.contributor.authorPetrie, Simon
dc.contributor.authorStranger, Robert
dc.contributor.authorHumphrey, Mark
dc.date.accessioned2015-12-10T23:09:47Z
dc.identifier.issn0276-7333
dc.identifier.urihttp://hdl.handle.net/1885/63443
dc.description.abstractDensity functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are reported for a set of organometallic compounds for which the first hyperpolarizability values, β, have previously been determined in the laboratory. Th
dc.publisherAmerican Chemical Society
dc.sourceOrganometallics
dc.titleDFT calculation of static first hyperpolarizabilities and linear optical properties of metal alkynyl complexes
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume33
dc.date.issued2014
local.identifier.absfor039904 - Organometallic Chemistry
local.identifier.ariespublicationu4005981xPUB807
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.affiliationHumphrey, Mark, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.issue10
local.bibliographicCitation.startpage2434
local.bibliographicCitation.lastpage2447
local.identifier.doi10.1021/om500124c
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
dc.date.updated2015-12-10T09:14:00Z
local.identifier.scopusID2-s2.0-84901408869
local.identifier.thomsonID000336642600005
CollectionsANU Research Publications

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