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

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 C-13 and H-1 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 IPCA molecule. (C) 2013 Elsevier B.V. All rights reserved.