Stuttgart 2012 – wissenschaftliches Programm
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MO: Fachverband Molekülphysik
MO 22: Cluster
MO 22.5: Vortrag
Freitag, 16. März 2012, 11:30–11:45, V38.02
Experimental and theoretical Raman analysis of functionalized diamondoids — •Reinhard Meinke1, Robert Richter1, Thomas Möller1, Boryslav Tkachenko2, Peter R. Schreiner2, Christian Thomsen1, and Janina Maultzsch1 — 1Institut für Fest- körperphysik, Technische Universität Berlin, Germany — 2Institut für Organische Chemie, Justus-Liebig-Universität Giessen, Germany
Diamondoids functionalized with thiol, alcohol and amine groups [1] are investigated by means of Raman spectroscopy. Here we present so-called fingerprint regions in the Raman spectra which can be used for determination of functionalization in diamondoids. Several effects due to functionalization are observed: frequency shift of Raman modes, activation of Raman-inactive modes, and splitting of degenerate modes. We show how to determine the site and the type of the functional group with the help of the fingerprint regions. The Raman modes have been characterized and assigned by supporting DFT computations using Gaussian 09, using the B3LYP functional and the basis set 6-311G(d).
[1] Hartmut Schwertfeger, Andrey A. Fokin, and Peter R. Schreiner, Angew. Chem. Int. Ed. 2008, 47, 1022/1036. DOI: 10.1002/anie.200701684