DFT studies on vibrational spectra, HOMO–LUMO, NBO and thermodynamic function analysis of cyanuric fluoride

• The optimized geometry and vibrational wavenumbers were computed using DFT methods.
• The complete vibrational assignment and spectroscopic analysis have been carried out.
• HOMO–LUMO energy gap were theoretically predicted.
• The NBO analysis explained the intramolecular hydrogen bonding.
• Thermodynamic properties were determined at various temperatures.

In this work, the theoretical vibrational spectral characteristics of cyanuric fluoride (C3N3F3) have been investigated and compared with existing experimental results. The density functional theoretical (DFT) computations were performed at the B3LYP level with the basis sets 6-31G(d,p) and 6-311++G(d,p) levels to derive the optimized geometry, vibrational wavenumbers with IR intensities of cyanuric fluoride. In addition, the molecular orbital calculations such as Natural Bond Orbitals (NBOs), HOMO–LUMO energy gap and Mapped molecular Electrostatic Potential (MEP) surfaces were also performed with the same level of DFT. Electronic stability of the compound arising from hyper conjugative interactions and charge delocalization were also investigated based on the natural bond orbital (NBO) analysis. Effective stabilization energy E(2) connected with the interactions of the π and the lone pair of electrons was determined by the NBO analysis. Mulliken population analysis on atomic charges is also calculated. The thermodynamic properties of the cyanuric fluoride at different temperatures have also been calculated for the range of temperature 50–1000 K.

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