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pH-switchability and second-order nonlinear optical properties of monocyclopentadienylruthenium(II)/iron(II) tetrazoles/tetrazolates: synthesis, characterization, and time-dependent density functional theory calculations

2017-06-19Journal article Restricted access
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dc.contributor.authorFlorindo, Pedro R.
dc.contributor.authorCosta, Paulo J.
dc.contributor.authorPiedade, M. F. M.
dc.contributor.authorRobalo, Maria Paula
dc.date.accessioned2018-01-31T09:30:34Z
dc.date.available2018-01-31T09:30:34Z
dc.date.issued2017-06-19
dc.description.abstractTetrazole/tetrazolate monocydopentadienyliron(II) and ruthenium(II) compounds of general formulas [(eta(5)-C5H5)M(dppe)(N-4(H)CC6H4NO2)][PF6]/[(eta(5)-C5H5)M(dppe)(N4CC6H4NO2] were investigated for their pH-switching second-order nonlinear optical (SONLO) properties. Compounds [(eta(5)-C5H5)M(dppe)(N4CC6H4NO2) (M = Fe, Ru) and compound [(eta(5)-C5H5)Ru(dppe)(N-4(H)CC6H4NO2)][PF6] were fully characterized by (H-1-, C-13-, P-31-) NMR, cyclic voltammetty, and elemental analysis, and compounds [(eta(5)-C5H5)Fe(dppe)(N4CC6H4NO2)] and [(eta(5)-C5H5)Ru(dppe)(N-4(H)CC6H4NO2)][PF6] were further characterized by single-crystal X-ray diffraction; the synthesis of [(eta(5)-C5H5)Fe(dppe)(N-4(H)CC6H4NO2)][PF6] was unsuccessful. Time-dependent density functional theory calculations were performed using PBE0 and CAM-B3LYP functionals to evaluate the first hyperpolarizability (beta(tot)) of the tetrazole/tetrazolate complexes and for a detailed analysis of the experimental data. Both functionals piedict (i) high first hyperpolarizabilities for the tetrazolate complexes [(eta(5)-C5H5)M(dppe)(N4CC6H4NO2)], with beta(tot)[Ru] approximate to 1.2 beta(tot)[Fe], and (ii) a 3-fold reduction in beta(tot)[Ru] protonation, in complex [(eta(5)-C5H5)Ru(dppe)(N-4(H)CC6H4NO2)](+), forecasting [(eta(5)-C5H5)Ru(dppe)(N4CC6H4NO2)]/[(eta(5)-C5H5)Ru(dppe)(N-4(H)CC6H4NO2)](+) complexes as on/off, pH-switchable SONLO forms.pt_PT
dc.description.versioninfo:eu-repo/semantics/publishedVersionpt_PT
dc.identifier.citationFLORINDO, Pedro R.; [et al] – pH-switchability and second-order nonlinear optical properties of monocyclopentadienylruthenium(II)/iron(II) tetrazoles/tetrazolates: synthesis, characterization, and time-dependent density functional theory calculations. Inorganic Chemistry. ISSN 0020-1669. Vol. 56, N.º 12 (2017), pp. 6849-6863pt_PT
dc.identifier.doi10.1021/acs.inorgchem.7b00138pt_PT
dc.identifier.issn0020-1669
dc.identifier.issn1520-510X
dc.identifier.urihttp://hdl.handle.net/10400.21/7996
dc.language.isoengpt_PT
dc.peerreviewedyespt_PT
dc.publisherAmerican Chemical Societypt_PT
dc.relationFundo Social Europeupt_PT
dc.relationPrograma Operational Potencial Humano for the Investigador FCT - IF/00069/2014pt_PT
dc.relation.publisherversionhttp://pubs.acs.org/doi/pdf/10.1021/acs.inorgchem.7b00138pt_PT
dc.subjectCyclopentadienyl derivative complexespt_PT
dc.subjectRay crystal structurept_PT
dc.subject1st hyperpolarizabilitiespt_PT
dc.subjectOrganometallic complexespt_PT
dc.subjectRuthenium(II) complexespt_PT
dc.subjectCubic hyperpolarizabilitiespt_PT
dc.subjectPhysical-propertiespt_PT
dc.subjectElectron-acceptorpt_PT
dc.subjectLigandspt_PT
dc.subjectChemistrypt_PT
dc.titlepH-switchability and second-order nonlinear optical properties of monocyclopentadienylruthenium(II)/iron(II) tetrazoles/tetrazolates: synthesis, characterization, and time-dependent density functional theory calculationspt_PT
dc.typejournal article
dspace.entity.typePublication
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/5876/UID%2FQUI%2F00100%2F2013/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/5876/UID%2FMulti%2F00612%2F2013/PT
oaire.citation.endPage6863pt_PT
oaire.citation.issue12pt_PT
oaire.citation.startPage6849pt_PT
oaire.citation.titleInorganic Chemistrypt_PT
oaire.citation.volume56pt_PT
oaire.fundingStream5876
oaire.fundingStream5876
person.familyNameRobalo
person.givenNameMaria Paula
person.identifier.ciencia-idE11C-A704-9C18
person.identifier.orcid0000-0002-8200-6910
person.identifier.ridB-2002-2012
person.identifier.scopus-author-id9269662100
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
rcaap.rightsclosedAccesspt_PT
rcaap.typearticlept_PT
relation.isAuthorOfPublication823a9498-17ab-451f-bb8f-56338643ac0c
relation.isAuthorOfPublication.latestForDiscovery823a9498-17ab-451f-bb8f-56338643ac0c
relation.isProjectOfPublication42e2c67b-cc38-4020-bc4d-950bf9ae00c9
relation.isProjectOfPublication718254be-c925-40e1-befc-ef8ab5913a8e
relation.isProjectOfPublication.latestForDiscovery718254be-c925-40e1-befc-ef8ab5913a8e

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