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  • Title: Experimental and calculation aspects of vibrational spectra and optimized geometry of 2,3,4-tri-fluoro-benzoic acid dimer.
    Author: Mukherjee V, Singh NP, Yadav RA.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2009 Dec; 74(5):1107-14. PubMed ID: 19850513.
    Abstract:
    Raman and FTIR spectra for 2,3,4-tri-fluoro-benzoic acid molecules have been recorded in the regions 50-4000 cm(-1) and 400-4000 cm(-1) respectively. The geometrical parameters have been optimized in both the monomeric and dimeric forms while vibrational frequencies have been calculated in optimum state in the dimeric form by employing DFT method. SQM force fields have also been used to calculate potential energy distributions in order to make conspicuous vibrational assignments. Raman activities calculated by DFT method have been converted to the corresponding Raman intensities using Raman scattering theory. Optimized geometries of the molecule have been interpreted and compared with the earlier reported experimental values for benzoic acid and some mono and di-fluorinated benzoic acids. Some of the vibrational frequencies of the title molecule are effected upon profusely with the fluorine substitutions in comparison to benzoic acid and these differences have been interpreted. The strong doubly hydrogen-bonded interface of the dimerized system is well demonstrated by the red shift in OH stretching frequency concomitant with the elongation of bond length.
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