Premium
Density functional theory study and vibrational analysis of FT‐IR and FT‐Raman spectra of N‐hydroxyphthalimide
Author(s) -
Krishnakumar V.,
Sivasubramanian M.,
Muthunatesan S.
Publication year - 2009
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.2214
Subject(s) - raman spectroscopy , density functional theory , infrared , fourier transform , chemistry , fourier transform infrared spectroscopy , basis set , spectral line , analytical chemistry (journal) , molecule , wavenumber , computational chemistry , molecular physics , physics , optics , quantum mechanics , organic chemistry
Abstract The Fourier transform infrared (FT‐IR) spectrum of N‐hydroxyphthalimide has been recorded in the range of 4000–400 cm −1 , and the Fourier transform Raman (FT‐Raman) spectrum of N‐hydroxyphthalimide has been recorded in the range of 4000–50 cm −1 . With the hope of providing more and effective information on the fundamental vibrations, the Density Functional Theory (DFT)‐Becke3‐Lee‐Yang‐Parr (B3LYP) level with 6‐31G* basis set has been employed in quantum chemical analysis, and normal coordinate analysis has been performed on N‐hydroxyphthalimide by assuming C s symmetry. The computational wavenumbers are in good agreement with the observed results. The theoretical spectra obtained along with intensity data agree well with the observed spectra. Copyright © 2009 John Wiley & Sons, Ltd.