1 Funktionelle Biomaterialer, Department of Science and Environment, Roskilde University2 The Department of Science, Systems and Models, Roskilde University3 Roskilde University Library, Roskilde University4 Department of Science and Environment, Roskilde University
The title compound (DPB) was investigated by FTIR spectroscopy in liquid solutions and by FTIR linear dichroism (LD) measurements on samples aligned in stretched polyethylene. The LD data provided experimental assignments of molecular transition moment directions and vibrational symmetries for more than 40 vibrational transitions. The observed IR wavenumbers, relative intensities, and polarization directions were generally well reproduced by the results of a harmonic analysis based on B3LYP/cc-pVTZ density functional theory (DFT). The combined experimental and theoretical results led to proposal of a nearly complete assignment of the IR active fundamentals of DPB, involving reassignment of a number of transitions. In addition, previously published Raman spectra of DPB were well predicted by the B3LYP/cc-pVTZ calculations.
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2006, Vol 65, Issue 3-4, p. 770-778