Vibrational spectra and normal coordinate analysis of plant growth regulator 1-naphthalene acetamide.
FT Raman and IR spectra of the biologically active molecule, 1-naphthalene acetamide (NA) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational wavenumbers of NA have been calculated with the help of B3LYP density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). The downshifting of NH(2) stretching wavenumber indicates the formation of intermolecular N-Hcdots, three dots, centeredO hydrogen bonding. The NBO analysis confirms the occurrence of strong intermolecular hydrogen bonding in the molecule.
Ravikumar
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Department of Physics, Mar Ivanios College, Centre for Molecular and Biophysics Research, Thiruvananthapuram 695015, Kerala, India.
Padmaja
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Hubert Joe
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D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D009280:Naphthaleneacetic Acids / Q000032:analysis* / Q000737:chemistry*; D010937:Plant Growth Regulators / Q000032:analysis* / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
D009280:Naphthaleneacetic Acids; D010937:Plant Growth Regulators; C025234:naphthaleneacetamide