Experimental and theoretical spectroscopic analysis, HOMO–LUMO, and NBO studies of cyanuric chloride

Abstract

The vibrational spectral analysis of cyanuric chloride was carried out by using FT-Raman and FT-IR spectra in the range 100–4000cm−1 and 400–4000cm−1 respectively. The structure optimization was done and structural characteristics were determined by Density Functional Theory (B3LYP) method with 6-31G(d,p) and 6-311++G(d,p) basis sets. The vibrational wavenumbers have been calculated and scaled values are compared with experimental FT-IR and FT-Raman spectra. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED). The Natural bonding orbital (NBO) analysis performed to confirm the stability of the molecule arising from hyper conjugation and delocalization. The Mulliken atomic charges were also calculated. The computed HOMO–LUMO energy gap shows that charge transfer occurs within the molecule. The thermodynamic properties at different temperatures have been calculated from the vibrational analysis.