Molecular structure, vibrational spectroscopic, hyperpolarizability, natural bond orbital analysis, frontier molecular orbital analysis and thermodynamic properties of 2,3,4,5,6-pentafluorophenylacetic acid

•The FT-IR and FT-Raman spectra of 2,3,4,5,6-pentafluorophenylacetic acid were analyzed.•The calculations were carried out for 2,3,4,5,6-pentafluorophenylacetic acid at DFT/LSDA and B3LYP levels.•A comparison with the IR and Raman spectra of 2,3,4,5,6-pentafluorophenylacetic acid have been constructed.

The FT-IR (4000–400 cm−1) and FT-Raman spectra (3500–100 cm−1) of 2,3,4,5,6-pentafluorophenylacetic acid (PAA) have been recorded. Density functional theory calculation with LSDA/6-31+G(d,p) and B3LYP/6-31+G(d,p) basis sets have been used to determine ground state molecular geometries (bond lengths and bond angles), harmonic vibrational frequencies, infrared intensities, Raman intensities and bonding features of the title compound. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field (SQMFF) methodology. The first order hyperpolarizability (β0) and related properties (β, α0 and Δα) of PAA are calculated using B3LYP/6-31+G(d,p) method on the finite-field approach. The calculated first hyperpolarizability shows that the molecule is an attractive molecule for future applications in non-linear optics. The stability of molecule has been analyzed by using NBO analysis. The calculated HOMO and LUMO energies show that charge transfer occurs within this molecule. Mulliken population analysis on atomic charges is also calculated. Thermodynamic properties (heat capacity, enthalpy, Gibb’s free energy and entropy) of the title compound at different temperatures were calculated.

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