Structure-property relationship in organometallic compounds regarding SHG
2007
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 1 H 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 (μCO)(μ-C=CH-CH=A)]. The extent of electron delocalization
within the π-bridge connecting the donor D and the acceptor A can be monitored by means of 1 H NMR spectroscopy. A
correlation between the 3 J(H β -H γ ) 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-μ-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
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