FTIR spectroscopy and DFT studies of carbosilane dendrimers

The FTIR spectra of G(3), G(4), and G(9) generations of polybutylcarbosilane dendrimers have been recorded and analyzed. The structural optimization and normal mode analysis were performed for G(1) generation on the basis of density functional theory (DFT). This calculation gave vibrational frequencies and infrared intensities for the t,t- and g,-g-conformers of the butyl terminal groups, attached to the same silicon atom. The g,-g-conformer is 5.83 kcal/mol less stable compared to t,t-conformer. Relying on DFT calculations a complete vibrational assignment is proposed for different parts of the studied dendrimers. The dependence of band full width at half height in the IR spectra on generation number is established. The IR spectra of carbosilane dendrimers at higher temperatures at the ambient air and isolated from atmosphere air were studied. At temperature 180 degrees C all studied carbosilane dendrimers are stable when contact with atmosphere is absent, in the air they oxidize and thus CO and SiO groups appear.