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

Carlo Bertozzi, Iwan Zimmermann, Sibylle Engeler, Ricarda J C Hilf, Raimund Dutzler

Index: Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 75(2) , 859-66, (2010)

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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.Copyright (c) 2009 Elsevier B.V. All rights reserved.