Experimental vibrational spectra and computational study of 1,4-diazabicyclo[2.2.2]octane

The FT-IR and FT-Raman spectra of the colorless crystals of the 1,4-diazabicyclo[2.2.2]octane (DABCO) were recorded in the region 4000–400 cm−1 and 3600–20 cm−1 respectively. The assignment of the bands in the vibrational spectra has been made on the basis of quantum-chemical calculations. Detailed description of less characteristic skeletal modes is given using the visualization of the calculated vibrations.

► DFT and MP2 calculations of 1,4-diazabicyclo[2.2.2]octane.
► Detailed description of vibrational spectra.
► Relation between bands intensity and changing of dipole moment vector.