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dc.contributor.authorFonseca Rodriguez, Ruben Dariospa
dc.contributor.authorVivas, Marcelo G.spa
dc.contributor.authorSilva, Daniel Luizspa
dc.contributor.authorEucat, Gwennaellespa
dc.contributor.authorBretonnière, Yannspa
dc.contributor.authorAndraud, Chantalspa
dc.contributor.authorDe Boni, Leonardospa
dc.contributor.authorMendonca, Cleber Renatospa
dc.date.accessioned2018-11-22T14:51:23Z
dc.date.available2018-11-22T14:51:23Z
dc.date.issued2018-06-25
dc.identifier.issn19327447spa
dc.identifier.urihttp://hdl.handle.net/11323/1707spa
dc.description.abstractIn the present work, we report the multibranching effect on the dynamic first-order hyperpolarizability (β(-2ω; ω, ω)) of triphenylamine derivatives containing cyanopyridine one-branch (dipolar structure), two-branch (V-shaped structure), and three-branch (octupolar structure) structures. For this study, we used the hyper-Rayleigh scattering (HRS) technique involving picosecond pulse trains at 1064 nm. Our results show that βHRS increases from 2.02 × 10-28 to 9.24 × 10-28 cm5/esu when an extra branch is added to the molecule, configuring a change from a dipolar to a V-shaped (quadrupolar) molecular structure. When a third branch is added, leading to an octupolar structure, a decrease to 3.21 × 10-28 cm5/esu is observed. Such a significant decrease in βHRS is attributed to a negative contribution presented in the βHRS description by using a three-level energy approach due to their electronic structure and considering a specific combination of the angle between the dipole moments. On the other hand, the enhancement of βHRS found for the quadrupolar structure is associated with the cooperative enhancement due to the electronic coupling between the branches that increases considerably the transition dipole moment and permanent dipole moment change. To explain the βHRS results obtained for different molecules, we employed the HRS figure of merit, FOMHRS = βHRS/Neff 3/2, in which Neff is the effective number of π-conjugated bonds, and the few-energy level approach for βHRS within the Frenkel exciton model. To shed more light on the experimental results interpretation, we performed time-dependent density functional theory calculations combined with a polarizable continuum model to confirm the energy and oscillator strength of the electronic transitions assumed in the Frenkel exciton model employed here.spa
dc.language.isoeng
dc.publisherJournal Of Physical Chemistry Cspa
dc.rightsAtribución – No comercial – Compartir igualspa
dc.subjectContinuum Mechanicseng
dc.subjectDensity Functional Theoryeng
dc.subjectDipole Momentoeng
dc.subjectElectronic Structureeng
dc.subjectExcitonseng
dc.subjectMoleculeseng
dc.titleFirst-Order Hyperpolarizability Of Triphenylamine Derivatives Containing Cyanopyridine: Molecular Branching Effecteng
dc.typeArtículo de revistaspa
dc.rights.accessrightsinfo:eu-repo/semantics/openAccessspa
dc.identifier.doihttps://doi.org/10.1021/acs.jpcc.7b05829spa
dc.identifier.instnameCorporación Universidad de la Costaspa
dc.identifier.reponameREDICUC - Repositorio CUCspa
dc.identifier.repourlhttps://repositorio.cuc.edu.co/spa
dc.type.coarhttp://purl.org/coar/resource_type/c_6501spa
dc.type.contentTextspa
dc.type.driverinfo:eu-repo/semantics/articlespa
dc.type.redcolhttp://purl.org/redcol/resource_type/ARTspa
dc.type.versioninfo:eu-repo/semantics/acceptedVersionspa
dc.type.coarversionhttp://purl.org/coar/version/c_ab4af688f83e57aaspa
dc.rights.coarhttp://purl.org/coar/access_right/c_abf2spa


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