0000000000702203
AUTHOR
U. Stalmach
Vibrational spectra and DFT calculations of PPV-oligomers
The first two members of the p-phenylenevinylene- oligomer family (i. e. 1, 4-distyrylbenzene [DSB] and 4, 4'-distyrylstilbene [DSS]) were synthesized and their infrared and Raman spectra recorded and empirically assigned. Molecular geometries were optimized for the planar point group (C2h) by the density functional theory (DFT) method using the B3LYP functional and 6-31G* basis set. Calculations of vibrational spectra, including intensities, were carried out subsequently using the DFT method with the same basis set and linear scaling was applied. Calculated vibrational wavenumbers are in a fair agreement with our own experimental spectra. In order to explore changes in vibrational dynamics…
CCDC 113548: Experimental Crystal Structure Determination
Related Article: U.Stalmach, D.Schollmeyer, H.Meier|1999|Chem.Mater.|11|2103|doi:10.1021/cm990033h
CCDC 113546: Experimental Crystal Structure Determination
Related Article: U.Stalmach, D.Schollmeyer, H.Meier|1999|Chem.Mater.|11|2103|doi:10.1021/cm990033h
CCDC 113547: Experimental Crystal Structure Determination
Related Article: U.Stalmach, D.Schollmeyer, H.Meier|1999|Chem.Mater.|11|2103|doi:10.1021/cm990033h
CCDC 113545: Experimental Crystal Structure Determination
Related Article: U.Stalmach, D.Schollmeyer, H.Meier|1999|Chem.Mater.|11|2103|doi:10.1021/cm990033h