Vibrational spectroscopic and quantum chemical studies of the trioxatriangulenium carbocation

Abstract Raman and infrared (IR) spectra of the stable carbocation trioxatriangulenium (TOTA) are reported. In a theoretical effort, ab initio and density function theory (DFT) methods are used to determine the vibrational spectra and the optimized geometry of TOTA. The theoretical results are compared with the experimentally obtained spectra and with the previously reported X-ray crystal structure. It is concluded that DFT calculations based on the non-local exchange-correlation functionals (UB-LYP) yields the most accurate description of the vibrational spectra and the geometry of TOTA. As a result of the calculations, it appears that the positive charge in the TOTA carbocation is substantially delocalized.