TY - JOUR
T1 - The vibrational structure of dibenzo-p-dioxin
T2 - IR linear dichroism, Raman spectroscopy, and quantum chemical calculations
AU - Eriksen, Troels Kongsgaard
AU - Hansen, Bjarke Knud Vilster
AU - Spanget-Larsen, Jens
N1 - Invited paper.
PY - 2008
Y1 - 2008
N2 - The title compound (DD) was investigated by IR and Raman spectroscopy, including FTIR linear dichroism (LD) measurements on samples aligned in stretched polyethylene. The observed IR and Raman wavenumbers, IR polarization directions, and relative intensities 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 fundamental vibrational transitions of DD, involving reassignment of several transitions. The results are consistent with the assumption of molecular D2h symmetry, thereby supporting the conclusion reached earlier by Gastilovich and coworkers.
AB - The title compound (DD) was investigated by IR and Raman spectroscopy, including FTIR linear dichroism (LD) measurements on samples aligned in stretched polyethylene. The observed IR and Raman wavenumbers, IR polarization directions, and relative intensities 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 fundamental vibrational transitions of DD, involving reassignment of several transitions. The results are consistent with the assumption of molecular D2h symmetry, thereby supporting the conclusion reached earlier by Gastilovich and coworkers.
KW - dioxins
KW - vibrational transitions
KW - infrared spectroscopy
KW - Raman spectroscopy
KW - linear dichroism
KW - polarization directions
KW - density functional theory
M3 - Journal article
VL - 82
SP - 921
EP - 934
JO - Polish Journal of Chemistry
JF - Polish Journal of Chemistry
SN - 0137-5083
IS - 4
ER -