DFT analysis of P-nitrobenzotrifluoride – A combined study of experimental (FT-IR and FT-Raman) and theoretical calculations

• To obtain the molecular motions of PNBTF, NCA has been done.
• For PNBTF, electrophilic reactivity region is around O atom.
• The nucleophilic reactivity region is around H atom.
• The μ × β value shows the optical non-linearity of PNBTF.
• The bioactivity of PNBTF is analyzed by HOMO–LUMO energy gap.

In this, a combined experimental and theoretical study on molecular structure and vibrational analysis of P-nitrobenzotrifluoride (PNBTF) is reported. The Fourier transform infrared and FT-Raman was recorded in the solid phase. The molecular geometry and vibrational frequencies of PNBTF in the ground state have been calculated by using density functional method (B3LYP) with 6-311++G(d,p) as basis set. Comparison of the observed fundamental vibrational frequencies with calculated results by density functional methods indicates that B3LYP/6-311++G(d,p) is superior to other methods for molecular vibrational problems. The bioactivity of the compound is analyzed by the HOMO–LUMO analysis. The reactivity sites are identified by mapping of electron density into electrostatic potential surface (MEP). Besides, 13C and 1H nuclear magnetic resonance (NMR) chemical shifts are calculated by using the gauge-invariant atomic orbital (GIAO) method. Furthermore, the compound can be used as a good nonlinear optical material due to the higher value of first hyperpolarizability. Solventation effect of NMR spectra by CPCM model of P-nitrobenzotrifluoride has been analyzed.

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