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Density functional theory calculations and vibrational spectra of 3,5 dichloro hydroxy benzaldehyde and 2,4 dichloro benzaldehyde
Author(s) -
Krishnakumar V.,
Mathammal R.
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.2055
Subject(s) - benzaldehyde , raman spectroscopy , density functional theory , chemistry , infrared , wavenumber , fourier transform , analytical chemistry (journal) , spectral line , computational chemistry , infrared spectroscopy , organic chemistry , optics , physics , quantum mechanics , catalysis
Abstract The solid‐phase Fourier transform infrared (FT‐IR) and FT‐Raman spectra of 3,5 dichloro hydroxy benzaldehyde (DHB) and 2,4 dichloro benzaldehyde (DB) have been recorded in the regions 4000–400 and 4000–0 cm −1 , respectively. Theoretical information on the optimized geometry, harmonic vibrational wavenumbers as well as infrared and Raman intensities were obtained by means of density functional theory (DFT) using standard B3LYP/6–31G** level. This information was used in the assignment of the various fundamentals. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Copyright © 2008 John Wiley & Sons, Ltd.