Intramolecular vibrational modes of polychlorodibenzo-p-dioxines of the D 2h symmetry

The infrared and Raman spectra of the octachlorodibenzo-p-dioxine molecule are measured and all normal vibrational modes of the molecule are calculated. Each vibrational mode was assigned to the vibrations of certain functional groups of atoms in the molecule, taking into account the local symmetry characteristics of the vibration mode. A correlation of vibrational modes by their shape was established in a series of molecules: dibenzo-p-dioxine, 2,3,7,8-tetrachlorodibenzo-p-dioxine, and OCDX. The influence of substituents on vibrational frequencies was also examined.