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Mono(Eta(5)-cyclopentadienyl)metal(II) complexes with thienyl acetylide chromophores: synthesis, electrochemical studies, and first hyperpolarizabilities

2014-09Journal article Restricted access
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dc.contributor.authorSilva, Tiago J. L.
dc.contributor.authorMendes, Paulo J.
dc.contributor.authorSantos, Ana Margarida
dc.contributor.authorGarcia, M. Helena
dc.contributor.authorRobalo, Maria Paula
dc.contributor.authorRamalho, J. P. Prates
dc.contributor.authorCarvalho, A. J. Palace
dc.contributor.authorBuechert, Marina
dc.contributor.authorWittenburg, Christian
dc.contributor.authorHeck, Juergen
dc.date.accessioned2015-08-24T11:47:22Z
dc.date.available2015-08-24T11:47:22Z
dc.date.issued2014-09
dc.description.abstractA series of mono(eta(5)-cyclopentadienyl)metal-(II) complexes with nitro-substituted thienyl acetylide ligands of general formula [M(eta(5)-C5H5)(L)(C C{C4H2S}(n)NO2)] (M = Fe, L = kappa(2)-DPPE, n = 1,2; M = Ru, L = kappa(2)-DPPE, 2 PPh3, n = 1, 2; M = Ni, L = PPh3, n = 1, 2) has been synthesized and fully characterized by NMR, FT-IR, and UV-Vis spectroscopy. The electrochemical behavior of the complexes was explored by cyclic voltammetry. Quadratic hyperpolarizabilities (beta) of the complexes have been determined by hyper-Rayleigh scattering (HRS) measurements at 1500 nm. The effect of donor abilities of different organometallic fragments on the quadratic hyperpolarizabilities was studied and correlated with spectroscopic and electrochemical data. Density functional theory (DFT) and time-dependent DFT (TDDFT) calculations were employed to get a better understanding of the second-order nonlinear optical properties in these complexes. In this series, the complexity of the push pull systems is revealed; even so, several trends in the second-order hyperpolarizability can still be recognized. In particular, the overall data seem to indicate that the existence of other electronic transitions in addition to the main MLCT clearly controls the effectiveness of the organometallic donor ability on the second-order NLO properties of these push pull systems.por
dc.identifier.citationSILVA, Tiago J. L.; [et al] – Mono(Eta(5)-Cyclopentadienyl)Metal(II) Complexes with Thienyl Acetylide Chromophores: Synthesis, electrochemical studies, and first hyperpolarizabilities. Organometallics. ISSN: 0276-7333. Vol. 33, nr, 18 (2014), pp. 4655-4671por
dc.identifier.doi10.1021/om4001204
dc.identifier.issn0276-7333
dc.identifier.issn1520-6041
dc.identifier.urihttp://hdl.handle.net/10400.21/4948
dc.language.isoengpor
dc.peerreviewedyespor
dc.publisherAmer Chemical Societypor
dc.relationFCOMP-01-0124-FEDER-007433
dc.subjectNonlinear optical propertiespor
dc.subjectMolecular quadratic hyperpolarizabilitiespor
dc.subjectTransition-meta-complexespor
dc.subjectHyper-rayleigh scatteringpor
dc.subjectRay crystal-structurespor
dc.subjectRuthenium sigma-acetylidespor
dc.subjectOrganometallic complexespor
dc.subjectX-raypor
dc.subjectCubic hyperpolarizabilitiespor
dc.subjectStructural characterizationpor
dc.titleMono(Eta(5)-cyclopentadienyl)metal(II) complexes with thienyl acetylide chromophores: synthesis, electrochemical studies, and first hyperpolarizabilitiespor
dc.typejournal article
dspace.entity.typePublication
oaire.citation.endPage4671por
oaire.citation.issue18por
oaire.citation.startPage4655por
oaire.citation.titleOrganometallicspor
oaire.citation.volume33por
person.familyNameAnselmo Viegas Garcia
person.familyNameRobalo
person.givenNameMaria Helena
person.givenNameMaria Paula
person.identifierH-2175-­2013
person.identifier.ciencia-id5414-9AEF-4194
person.identifier.ciencia-idE11C-A704-9C18
person.identifier.orcid0000-0002-4344-2218
person.identifier.orcid0000-0002-8200-6910
person.identifier.ridB-2002-2012
person.identifier.scopus-author-id6507884466
person.identifier.scopus-author-id9269662100
rcaap.rightsclosedAccesspor
rcaap.typearticlepor
relation.isAuthorOfPublicationddef2398-fb7d-4551-a9fe-71c411d1d706
relation.isAuthorOfPublication823a9498-17ab-451f-bb8f-56338643ac0c
relation.isAuthorOfPublication.latestForDiscovery823a9498-17ab-451f-bb8f-56338643ac0c

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