The Vibrational Structure of Dibenzo-p-dioxin. IR Linear Dichroism, Raman Spectroscopy, and Quantum Chemical Calculations

• Autorzy: Eriksen T. K. , Hansen B. K. V. , Spanget-Larsen J.
• Języki publikacji: EN

Abstrakty

EN

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 the ory (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.

Słowa kluczowe

EN

dioxins; vibrational transitions; infrared spectroscopy; Raman spectroscopy; linear dichroism; polarization directions; density functional theory

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2008
• Tom: Vol. 82, nr 4
• Strony: 921--934
• Opis fizyczny: Bibliogr. 17 poz., rys.

Twórcy

autor

Eriksen T. K.

autor

Hansen B. K. V.

autor

Spanget-Larsen J.

• Department of Science, Systems and Models, Roskilde University, P. O. Box 260, DK-4000 Roskilde, Denmark Tel.: [phone],

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