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Persistent URL
http://purl.org/net/epubs/work/51736
Record Status
Checked
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]
Contributors
J Tomkinson (STFC Rutherford Appleton Lab.)
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
Funding Information
Related Research Object(s):
Licence Information:
Language
English (EN)
Type
Details
URI(s)
Local file(s)
Year
Journal Article
Spectrochim Acta Part A
75, no. 4 (2009): 1377-1379.
doi:10.1016/j.saa.2009.12.028
dinitronaphthalene paper.doc
1,5-dinitronaphthalene-spectrum.TIF
2009
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