A DFT study of the vibrational spectra of 1-, and 2-nitrotriphenylene.

@article{Onchoke2009ADS,
  title={A DFT study of the vibrational spectra of 1-, and 2-nitrotriphenylene.},
  author={Kefa K. Onchoke and Matthew E Parks and Amanda H Nolan},
  journal={Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy},
  year={2009},
  volume={74 2},
  pages={
          579-87
        }
}
The infrared (IR) and Raman spectra, and intensities of triphenylene, 1-, and 2-nitrotriphenylene were investigated by the density functional theory (DFT, B3LYP method) with 6-311 +G** basis set. Normal mode assignments are proposed with particular emphasis on the nitro group vibrations. Compared to 2-nitrotriphenylene (2-NTRP) 1-nitrotriphenylene (1-NTRP) is predicted to show asymmetric nitro stretches at higher frequencies. Through the vibrational study, the structure-spectroscopic… CONTINUE READING