title: Comment on: "Comparative vibrational analysis of 1,2-dinitrobenzene and 1-fluoro-3-nitrobenzene" by S Ramalingam, S. Periandy et al. [Spectrochim. Acta A 84 (2011) 86-98].
abstract: The title paper reports, inter alia, the ab initio calculated structure and vibrational spectra of 1,2-dinitrobenzene. The calculated structure of the dinitrobenzene is wrong. We have recalculated the ab initio structure and assigned the spectra in agreement with previously published work.
authors.affiliation: The ISIS Facility, The Rutherford Appleton Laboratory, The Harwell Campus, OX11 0QX, UK. john.tomkinson@stfc.ac.uk
authors.forename: John
authors.initials: J
authors.lastname: Tomkinson
mesh_terms: D001554:Benzene / Q000737:chemistry*; D004136:Dinitrobenzenes / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D004136:Dinitrobenzenes; D001554:Benzene