X-ray, IR, Raman and DFT study of new bifunctional ligand – 1,10-phenanthroline-5,6-crown-12-O4

The diffraction-quality crystals of the new bifunctional ligand 1,10-phenanthroline-5,6-crown-12-04 were grown and the crystal structure of this compound was obtained. B3LYP method was used for the geometry optimization, frequency analysis and IR and Raman intensities calculation of 1,10-phenanthroline-5,6-crown-12-04 (phencrown) and its parent 1,10-phenanthroline (phen). The experimental IR and Raman spectra of investigated solid samples were obtained and interpreted on the base of the DFT calculations.