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Vibrational spectroscopic studies and DFT calculations of 4‐fluoro‐ N ‐(2‐hydroxy‐4‐nitrophenyl)benzamide
Author(s) -
Ushakumari L.,
Varghese Hema Tresa,
Panicker C. Yohannan,
Ertan Tugba,
Yildiz Ilkay
Publication year - 2008
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.2047
Subject(s) - raman spectroscopy , benzamide , chemistry , wavenumber , infrared , infrared spectroscopy , molecular vibration , fourier transform , basis set , analytical chemistry (journal) , computational chemistry , molecule , stereochemistry , density functional theory , organic chemistry , optics , physics , quantum mechanics
Fourier transform infrared (FT‐IR) and FT‐Raman spectra of 4‐fluoro‐ N ‐(2‐hydroxy‐4‐nitrophenyl)benzamide were recorded and analyzed. The vibrational wavenumbers and corresponding vibrational assignments were examined theoretically using the Gaussian03 set of quantum chemistry codes. The red‐shift of the NH‐stretching wavenumber in the infrared (IR) spectrum from the computed wavenumber indicates the weakening of the NH bond resulting in proton transfer to the neighboring oxygen atom. The simultaneous IR and Raman activation of the CO‐stretching mode gives the charge transfer interaction through a π‐conjugated path. Copyright © 2008 John Wiley & Sons, Ltd.