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Experimental and Theoretical FTIR and FT-Raman Spectroscopic Analysis of 1-pyrenecarboxylic Acid

Experimental and Theoretical FTIR and FT-Raman Spectroscopic Analysis of 1-pyrenecarboxylic Acid

M Karabacak, M Cinar, M Kurt, P Chinna Babu, N Sundaraganesan

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Oct;114:509-19.

PMID: 23792291

Abstract:

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 (13)C and (1)H 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.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
AP19694021	1-Pyrenecarboxylic acid		19694-02-1	Price

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