Article

Vibrational spectra and normal coordinate analysis of plant growth regulator 1-naphthalene acetamide.

Department of Physics, Mar Ivanios College, Centre for Molecular and Biophysics Research, Thiruvananthapuram 695015, Kerala, India.
Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy (impact factor: 2.1). 02/2010; 75(2):859-66. DOI:10.1016/j.saa.2009.12.020 pp.859-66
Source: PubMed

ABSTRACT 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.

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Keywords

1-naphthalene acetamide
 
analyzed
 
B3LYP density functional theory
 
biologically active molecule
 
DFT
 
downshifting
 
features
 
FT Raman
 
harmonic vibrational wavenumbers
 
intermolecular N-Hcdots
 
NA
 
NBO analysis
 
normal
 
scaled quantum mechanical force field methodology
 
vibrational spectra
 

C Ravikumar