Towards an Understanding of Structure-Nonlinearity Relationships in Triarylamine-based Push-Pull Electro-Optic Chromophores: The Influence of Substituent and Molecular Conformation on Molecular Hyperpolarizabilities

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dc.contributor.LCNA2012052347‏ (Smith, DW)
dc.contributor.authorWu, Jingboen_US
dc.contributor.authorWilson, Blake A.en_US
dc.contributor.authorSmith, Dennis W., Jr.en_US
dc.contributor.authorNielsen, Steven O.en_US
dc.contributor.utdAuthorSmith, Dennis W., Jr.en_US
dc.contributor.utdAuthorNielsen, Steven O.en_US
dc.date.accessioned2014-08-28T21:05:01Z
dc.date.available2014-08-28T21:05:01Z
dc.date.created2014-02-17en_US
dc.date.issued2014-02-17en_US
dc.descriptionIncludes supplementary material.en_US
dc.description.abstractWe calculated the second-order hyperpolarizability (beta) of a series of triarylamine (TAA) based donor-bridge-acceptor (D-π-A) push-pull type nonlinear optical (NLO) chromophores with different electron donor moieties and the same thiophene π-bridge and dicyanovinyl electron acceptor using a time-dependent Hartree-Fock (TDHF) approach within the software package MOPAC 2012. NLO chromophores with various quantities and positions of methoxy groups in the TAA donor moiety were investigated. The relationship between NLO properties and the electronic or geometric structures of the TAA donor subunit is discussed through the calculation results. Both substituent and conformational effects affect the delocalization of the nitrogen lone pair into the aryl rings, leading to a dramatic influence on the nonlinear optical properties. Introduction of methoxy groups at the ortho positions of the TAA moiety has a larger influence on the molecular hyperpolarizability and dipole moment than the introduction of methoxy group at the para or meta positions. Our calculation results demonstrate how to improve the NLO properties of TAA based chromophores while meeting practical device requirements.en_US
dc.identifier.bibliographicCitationWu, Jingbo, Blake A. Wilson, Dennis W., Jr. Smith, and Steven O. Nielsen. 2014. "Towards an understanding of structure-nonlinearity relationships in triarylamine-based push-pull electro-optic chromophores: the influence of substituent and molecular conformation on molecular hyperpolarizabilities." Journal of Materials Chemistry C 2(14): 2591-2599.en_US
dc.identifier.citationWu, Jingbo, Blake A. Wilson, Dennis W., Jr. Smith, and Steven O. Nielsen. 2014. "Towards an understanding of structure-nonlinearity relationships in triarylamine-based push-pull electro-optic chromophores: the influence of substituent and molecular conformation on molecular hyperpolarizabilities." Journal of Materials Chemistry C 2(14): 2591-2599.en_US
dc.identifier.issn2050-7526en_US
dc.identifier.issue14en_US
dc.identifier.startpage2591en_US
dc.identifier.urihttp://hdl.handle.net/10735.1/3941
dc.identifier.volume2en_US
dc.language.isoenen_US
dc.publisherRoyal Soc Chemistryen_US
dc.relation.urihttp://dx.doi.org/10.1039/C3TC32510E
dc.rights.holder©2014 The Royal Society of Chemistryen_US
dc.sourceJournal of Materials Chemistry C
dc.subjectNonlinear opticsen_US
dc.subjectChromophoresen_US
dc.subjectTriarylaminesen_US
dc.titleTowards an Understanding of Structure-Nonlinearity Relationships in Triarylamine-based Push-Pull Electro-Optic Chromophores: The Influence of Substituent and Molecular Conformation on Molecular Hyperpolarizabilitiesen_US
dc.type.genreArticleen_US

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