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

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dc.contributor.author Mack, Hans-Georg de_DE
dc.contributor.author Harbeck, Serpil de_DE
dc.date.accessioned 2013-11-20 de_DE
dc.date.accessioned 2014-03-18T10:28:03Z
dc.date.available 2013-11-20 de_DE
dc.date.available 2014-03-18T10:28:03Z
dc.date.issued 2013 de_DE
dc.identifier.other 397026048 de_DE
dc.identifier.uri http://nbn-resolving.de/urn:nbn:de:bsz:21-opus-70560 de_DE
dc.identifier.uri http://hdl.handle.net/10900/49961
dc.description.abstract 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. en
dc.language.iso en de_DE
dc.publisher Universität Tübingen de_DE
dc.rights ubt-podok de_DE
dc.rights.uri http://tobias-lib.uni-tuebingen.de/doku/lic_mit_pod.php?la=de de_DE
dc.rights.uri http://tobias-lib.uni-tuebingen.de/doku/lic_mit_pod.php?la=en en
dc.subject.classification Spektroskopie , Struktur , Quantenchemie , Oberfläche , Sensor de_DE
dc.subject.ddc 540 de_DE
dc.subject.other IR , Raman , Dünne Filme , Dichtefunktionalrechnungen , Strukturen de_DE
dc.subject.other Vibrational Spectroscopy , Quantum Chemistry , Molecular Structure en
dc.title Experimental and Theoretical Investigations on the IR and Raman Spectra for CuPc and TiOPC en
dc.type WorkingPaper de_DE
utue.publikation.fachbereich Chemie de_DE
utue.publikation.fakultaet 7 Mathematisch-Naturwissenschaftliche Fakultät de_DE
dcterms.DCMIType Text de_DE
utue.publikation.typ workingPaper de_DE
utue.opus.id 7056 de_DE


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