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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

, : 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. Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy 75(4): 1377-1379

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.


PMID: 20129813

DOI: 10.1016/j.saa.2009.12.028

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