Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2005-12-01

Density functional theory study of the FT-IR spectra of phthalimide and N-bromophthalimide.

V Krishnakumar, V Balachandran, T Chithambarathanu

文献索引：Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 62(4-5) , 918-25, (2005)

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摘要

Fourier transform infrared (FT-IR) spectra of phthalimide and N-bromophthalimide have been recorded in the range of 4000-400 cm-1. 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.