Please use this identifier to cite or link to this item: http://hdl.handle.net/10174/3697

Title: Mono and Binuclear Complexes for Nonlinear Optical Switching: A DFT Study
Authors: Mendes, Paulo J.
Ramalho, J.P. Prates
Carvalho, A.J. Palace
Keywords: switching
NLO
Organometallics
Issue Date: 2011
Publisher: Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS WATOC 2011
Citation: Ninth Triennial Congress of the WORLD ASSOCIATION OF THEORETICAL AND COMPUTATIONAL CHEMISTS WATOC 2011, Santiago de Compostela, Spain, 17-22 July, 2011, Abstract PII 261
Abstract: The search for materials exhibiting switchable second-order nonlinear optical (SONLO) properties has attracted a great deal of attention owing to their potential application as key nanoscale components for digital processing and data storage. Our research in organometallic complexes with SONLO properties resulted in the development of some new promising thienyl-acetylide 5-monocyclopentadieniliron(II) and ruthenium(II) complexes [1,2]. These compounds present typical push-pull architecture (crucial for maximizing the molecular quadratic hyperpolarizability, β), were an electron donor is linked to an electron acceptor group by a conjugated  system. Changing the donor/acceptor abilities of any of these end-groups, by redox means for example, gives the chance to control the magnitude of β value, and hence obtain a SONLO switch. In this presentation, we show the application of Density Functional Theory (DFT) in the prediction of SONLO switching properties of mono and bimetallic complexes bearing two organometallic fragments, 5-monocyclopentadienyliron(II) and 5-monocyclopentadienylnickel(II) moieties, in different formal oxidation states. The obtained hyperpolarizabilities will be correlated with structural and electronic data. Results show that redox changes provide a feasible way to obtain good SONLO switches.
URI: http://www.watoc2011.com/index.php/home
http://hdl.handle.net/10174/3697
Type: article
Appears in Collections:QUI - Artigos em Livros de Actas/Proceedings
CQE - Artigos em Livros de Actas/Proceedings

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