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Title: η5-Monocyclopenta¬dienylmetal(II) complexes with thienyl acetylide chromophores: synthesis, electrochemical studies and first hyperpolarizabilities
Authors: Mendes, Paulo J.
Ramalho, J.P. Prates
Carvalho, A. J. Palace
Silva, Tiago J.L.
Santos, Ana M.
Garcia, M. Helena
Robalo, M. Paula
Büchert, Marina
Wittenburg, Christian
Heck, Jürgen
Keywords: Monocyclopentadienylmetal complexes
thienyl acetylide chromophores
cyclic voltammetry
nonlinear optics
quadratic hyperpolarizabilities
hyper-Rayleigh scattering
Issue Date: 2014
Publisher: ACS Publications
Citation: Silva, T. J. L.; Mendes, P. J.; Santos, A. M.; Garcia, M. H.; Robalo, M. P.; Ramalho, J. P. P.; Carvalho, A. J. P.; Büchert, M.; Wittenburg, C.; Heck, J., Mono(η5-cyclopentadienyl)metal(II) Complexes with Thienyl Acetylide Chromophores: Synthesis, Electrochemical Studies, and First Hyperpolarizabilities, Organometallics 2014, 33 (18), 4655-4671
Abstract: A series of η5-monocyclopentadienylmetal(II) complexes with nitro-substituted thienyl acetylide ligands of general formula [M(η5-C5H5)(L)(C≡C{C4H2S}nNO2)] (M=Fe: L= k2-DPPE (n= 1, 2; M=Ru: L= k2-DPPE, 2 PPh3, n= 1, 2; M=Ni: L=PPh3, n= 1, 2) has been synthesized and fully characterized by NMR, FT-IR and UV–Vis spectroscopies. The electrochemical behavior of the complexes was explored by cyclic voltammetry. Quadratic hyperpolarizabilities () of the complexes have been determined by hyper-Rayleigh scattering (HRS) measurements at 1500 nm. The effect of donor abilities of different organometallic fragments on the quadratic hyperpolarizabilities was studied and correlated with spectroscopic and electrochemical data. Density functional theory (DFT) and time dependent DFT (TDDFT) calculations were employed to get a better understanding of the second-order nonlinear optical properties in these complexes. In this series, the complexity of the push-pull systems is revealed even so several trends in the second-order hyperpolarizability can still be recognized. In particular, the overall data seem to indicate that the existence of other electronic transitions besides the main MLCT, clearly control the effectiveness of the organometallic donor ability on the second-order NLO properties of these push-pull systems.
Type: article
Appears in Collections:QUI - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica
CQE - Publicações - Artigos em Revistas Internacionais Com Arbitragem Científica

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