Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9756935 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2005 | 8 Pages |
Abstract
Fourier transform infrared (FT-IR) spectra of phthalimide and N-bromophthalimide have been recorded in the range of 4000-400Â cmâ1. With the hope of providing more and effective information on the fundamental vibrations, a normal coordinate analysis has been performed on phthalimide and N-bromophthalimide, by assuming C2v symmetry. Density functional theory (DFT)-Beck3-Lee-Yang-Parr (B3LYP) levels with 6-31G* and 6-311+G** basis sets have been employed in quantum chemical analysis. The computational frequencies are in good agreement with the observed results. The theoretical spectra obtained along with intensity data agree well with the observed spectra.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Analytical Chemistry
Authors
V. Krishnakumar, V. Balachandran, T. Chithambarathanu,