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Comment on “Density functional theory studies on molecular structure, vibrational spectra and electronic properties of cyanuric acid”.
- Source :
-
Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy . Dec2015, Vol. 151, p232-236. 5p. - Publication Year :
- 2015
-
Abstract
- In a recently published paper [Spectrochim. Acta A: Mol. Biomol. Spect. 138 (2015) 711–722], Prabhaharan, Prabakaran, Srinivasan, and Gunasekaran presented a combined experimental and theoretical study on molecular structure, vibrational spectra and NBO analysis of cyanuric acid, and explain their findings using the tri-hydroxy tautomeric form of the compound. In reality, the compound adopts the tri-oxo tautomeric form, which is by over 100 kJ mol −1 more stable comparatively to the tri-hydroxy tautomer discussed and characterized by Prabhaharan et al. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 13861425
- Volume :
- 151
- Database :
- Academic Search Index
- Journal :
- Spectrochimica Acta Part A: Molecular & Biomolecular Spectroscopy
- Publication Type :
- Academic Journal
- Accession number :
- 109358484
- Full Text :
- https://doi.org/10.1016/j.saa.2015.06.070