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  • Title: Vibrational spectroscopy investigation using ab initio and density functional theory on 3'-chloropropiophenone and 3'-nitropropiophenone.
    Author: Udhayakala P, Seshadri S, Rajendiran TV, Gunasekaran S.
    Journal: Spectrochim Acta A Mol Biomol Spectrosc; 2010 Feb; 75(2):567-73. PubMed ID: 20031481.
    Abstract:
    The FTIR and FT Raman spectra of 3'-chloropropiophenone and 3'-nitropropiophenone have been recorded in the regions 4000-400 and 3500-100 cm(-1) respectively. The optimized geometry, frequency and intensity of the vibrational bands of 3'-chloropropiophenone and 3'-nitropropiophenone were obtained by ab initio and DFT levels of theory with complete relaxation in the potential energy surface using 6-31G (d,p) basis set. A complete vibrational assignment aided by the theoretical harmonic frequency analysis has been proposed. The harmonic vibrational frequencies calculated have been compared with experimental FTIR and FT Raman spectra. The observed and the calculated frequencies are found to be in good agreement. The experimental spectra also coincide satisfactorily with those of theoretically constructed simulated spectrograms.
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