Comment on: "FTIR and FTRaman spectra, assignments, ab initio HF and DFT analysis of 4-nitrotoluene" by S. Ramalingam et al., Spectrochemica Acta A 75 (2010) 1308-1314.
The title paper reports the ab initio calculated structure and vibrational spectra of 4-nitrotoluene. The calculated structure is wrong and the assignments are inconsistent with earlier work. We have recalculated the ab initio structure and reassigned the spectra in agreement with the standard text.
Tomkinson
John
J
The ISIS Facility, The Rutherford Appleton Laboratory, The Harwell Campus, OX11 0QX, UK. john.tomkinson@stfc.ac.uk
D008956:Models, Chemical; D015394:Molecular Structure; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D014050:Toluene / Q000031:analogs & derivatives* / Q000737:chemistry
D014050:Toluene; C017572:4-nitrotoluene