DENSITY FUNCTIONAL THEORY STUDIES ON IR SPECTRA OF THE TRIPHENYLENE DERIVATIVES. A SCALED QUANTUM MECHANICAL FORCE FIELD APPROACH

摘要

Density function theory, B3-LYP with the 6-31G* basis set was ap- plied to study the structures and vibrational infrared spectra of triphenylene and the hexasubstituted triphenylene derivatives. The calculated force fields were scaled using the scaled quantum mechanical force field method. The predicted vibrational frequencies were compared with the experimental IR spectra(500-4000 cm~-1).