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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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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title 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
contributor.author Wu, Jingbo
contributor.author Wilson, Blake A.
contributor.author Smith, Dennis W., Jr. (UT Dallas)
contributor.author Nielsen, Steven O. (UT Dallas)
contributor.sponsor Alan G. MacDiarmid NanoTech Institute
contributor.LCNA 2012052347‏ (Smith, DW)
description Includes supplementary material.
description.abstract We 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.
identifier.citation Wu, 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.
identifier.issn 2050-7526
identifier.uri http://hdl.handle.net/10735.1/3941
identifier.uri http://dx.doi.org/10.1039/C3TC32510E
identifier.volume 2
identifier.issue 14
identifier.startpage 2591
subject Nonlinear optics
subject Chromophores
subject Triarylamines
date.issued 2014-02-17
publisher Royal Soc Chemistry
rights.holder ©2014 The Royal Society of Chemistry
language.iso en
source.journal Journal of Materials Chemistry C

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