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Structure-property relationship in organometallic compounds regarding SHG
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2007 (English)In: Linear and Nonlinear Optics of Organic Materials VII, SPIE - International Society for Optical Engineering, 2007, R6530-R6530 p.Conference paper (Refereed)
Abstract [en]

Structure-property relationships based on experimental as well as theoretical results will be elucidated. For this purpose different dipolar organometallic compounds were synthesized and characterized. The alteration of the donor and acceptor termini in mono- and dinuclear sesquifulvalene complexes results in spectroscopic and even structural modifications. The structural and 1H NMR spectroscopic changes correlate with the experimentally obtained first hyperpolarizability. The potent electron-donating (D) group [(CpFeCO)2(μ-CO)(μ-C=CH-)] is combined with different electron-accepting units (A), yielding the push-pull complexes [(CpFeCO) 2(μ-CO)(μ-C=CH-CH=A)]. The extent of electron derealization within the π-bridge connecting the donor D and the acceptor A can be monitored by means of 1H NMR spectroscopy. A correlation between the 3J(Hβ-Hγ) coupling constants and the first hyperpolarizability is found, which very much resembles the dependence of the first hyperpolarizability on the bond length alternation. In order to elucidate the dependence of the NLO response on the conformation of triply branched NLOphores, a new series of dendritic D-π-A structures has been synthesized. A combined approach of experiments and computational predictions was applied both on the dendrimers and on the corresponding single-strand chromophores. These results demonstrate that theoretical calculations are able to reproduce experimental results and show the tendency of the effects due to structural changes.

Place, publisher, year, edition, pages
SPIE - International Society for Optical Engineering, 2007. R6530-R6530 p.
, Proceedings of SPIE - The International Society for Optical Engineering, ISSN 0277-786X ; 6653
Keyword [en]
Dendritic NLOphores, Diiron complexes, Electro-optical absorption measurements, Hyper-Rayleigh scattering, Ruthenium, Second harmonic generation, Sesquifulvalene complexes, X-ray structure determination
National Category
Chemical Sciences Physical Sciences
URN: urn:nbn:se:kth:diva-155279DOI: 10.1117/12.736166ISI: 000251082000016ScopusID: 2-s2.0-42149156600ISBN: 978-081946801-7OAI: diva2:760878
Linear and Nonlinear Optics of Organic Materials VII, 28 August 2007 through 30 August 2007, San Diego, CA, United States

QC 20141105

Available from: 2014-11-05 Created: 2014-11-04 Last updated: 2014-11-05Bibliographically approved

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Wang, Yan-HuaLiu, KaiLuo, Yi
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Theoretical Chemistry (closed 20110512)
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