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Persistent URL http://purl.org/net/epubs/work/51736
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Record Id 51736
Title 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]
Abstract 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.
Organisation ISIS , ISIS-TOSCA , STFC
Keywords Chemistry , inelastic neutron scattering spectroscopy , DFT calculations
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Language English (EN)
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Journal Article Spectrochim Acta Part A 75, no. 4 (2009): 1377-1379. doi:10.1016/j.saa.2009.12.028 dinitronaphthalene paper.doc