Experimental and theoretical FTIR and FT-Raman spectroscopic analysis of 1-pyrenecarboxylic acid

• The FTIR and FT-Raman spectra of 1-pyrenecarboxylic acid were recorded.
• The vibrational frequencies were calculated by DFT method and compared.
• NMR, NLO and MEP analysis were also carried out.
• UV–Vis spectra were recorded and compared with calculated ones.

The title molecule 1-pyrenecarboxylic acid (1PCA) has been characterized by FTIR, FT-Raman, NMR and UV–Vis spectral analyses. The molecular geometry, harmonic vibrational modes, the corresponding wavenumbers and IR intensities of 1PCA were calculated by DFT method with 6-311G(d,p) basis set. The assignments of the fundamentals were proposed on the basis of total energy distribution (TED) calculations. The calculated 13C and 1H NMR chemical shifts using gauge including atomic orbitals (GIAOs) approach are in good agreement with the observed chemical shifts. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. Using TD-DFT method, the electronic transitions have been compared with the experimental wavelengths. The molecular electrostatic potential map was used for prediction of possible hydrogen and oxygen bonding sites 1PCA molecule.

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