Comment on: "FTIR, FT-Raman, scaled quantum chemical studies of the structure and vibrational spectra of 1,5-dinitronaphthalene" by Arivazhaga et al. [Spectrochim. Acta A72 (2009) 941-946].
The title paper [1] reports ab initio calculations of the structure and molecular vibrations of 1,5-dinitronaphthalene. The calculations are unminimised, the molecular structure is wrong and the vibrational spectra are misinterpreted. These errors have been corrected and the vibrational spectra of 1,5-dinitronaphthalene have been reassigned in agreement with the optical and neutron spectroscopic data.
Science and Technology Facilities Council, The ISIS Facility, The Harwell Campus, Rutherford Appleton Laboratory, OX 11 0 QX, UK.
John
J
Tomkinson
D009281:Naphthalenes / Q000737:chemistry*; D009502:Neutrons; D009574:Nitro Compounds / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
D009281:Naphthalenes; D009574:Nitro Compounds; C429684:1,5-dinitronaphthalene