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- W2007557435 abstract "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." @default.
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- W2007557435 date "2008-08-04" @default.
- W2007557435 modified "2023-09-29" @default.
- W2007557435 title "Density functional theory calculations and vibrational spectra of 3,5 dichloro hydroxy benzaldehyde and 2,4 dichloro benzaldehyde" @default.
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- W2007557435 doi "https://doi.org/10.1002/jrs.2055" @default.
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