Comment on “Density functional theory studies on molecular structure, vibrational spectra and electronic properties of cyanuric acid”

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 100kJmol−1 more stable comparatively to the tri-hydroxy tautomer discussed and characterized by Prabhaharan et al.