FT-IR and Raman spectra vibrational assignments and density functional calculations of 1-naphthyl acetic acid.
This work deals with the vibrational spectroscopy of 1-naphthyl acetic acid. The molecular vibrations of 1-naphthyl acetic acid (NAA) is investigated in polycrystalline sample, at room temperature, by Fourier transform infrared (FT-IR) and FT-Raman spectroscopy. In parallel, ab initio and various density functional (DFT) methods were used to determine the geometrical, energetic and vibrational characteristics of NAA. On the basis of B3LYP/6-311+G** method and basis set combinations, a normal mode analysis was performed to assign the various fundamental frequencies according to the total energy distribution (TED). Simulation of infrared and Raman spectra, utilizing the results of these calculations led to excellent overall agreement with observed spectral patterns by refinement of scale factors.
Krishnakumar
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Department of Physics, Periyar University, Salem 636011, India. vkrishna_kumar@yahoo.com
Mathammal
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Muthunatesan
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D002244:Carbon / Q000737:chemistry; D003198:Computer Simulation; D015394:Molecular Structure; D009280:Naphthaleneacetic Acids / Q000032:analysis* / Q000737:chemistry; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D013696:Temperature; D014732:Vibration