Experimental and Theoretical Investigations on the IR and Raman Spectra for CuPc and TiOPC

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URI: http://nbn-resolving.de/urn:nbn:de:bsz:21-opus-70560
Dokumentart: WorkingPaper
Date: 2013
Language: English
Faculty: 7 Mathematisch-Naturwissenschaftliche Fakultät
Department: Chemie
DDC Classifikation: 540 - Chemistry and allied sciences
Keywords: Spektroskopie , Struktur , Quantenchemie , Oberfläche , Sensor
Other Keywords: IR , Raman , Dünne Filme , Dichtefunktionalrechnungen , Strukturen
Vibrational Spectroscopy , Quantum Chemistry , Molecular Structure
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Vibrational IR and Raman powder spectra were recorded for copper phthalocyanine (CuPc) and titanyl (IV) phthalocyanine (TiOPc). Density functional theory (DFT) calculations have been used to predict the theoretical spectra and to assist reliable assignments of the experimental frequencies. There is, in general, a good agreement between experimental and theoretically predicted spectra. The best accordance between experiment and calculated wavenumbers was obtained in the case of the IR spectrum for CuPc (maximum deviations between experiment and theory (unscaled values) amount to less than 20 cm-1). New assignments for the IR and Raman spectra for both molecules were done in order to establish the basis for further work on thin films.

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