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Density functional theory calculations and vibrational spectra of 3,5 dichloro hydroxy benzaldehyde and 2,4 dichloro benzaldehyde

✍ Scribed by V. Krishnakumar; R. Mathammal

Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
275 KB
Volume
39
Category
Article
ISSN
0377-0486

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✦ Synopsis

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^βˆ’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 Β© 2008 John Wiley & Sons, Ltd.

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Density functional theory calculations and vibrational spectra of 2-bromo-4-chloro phenol and 2-chloro-4-nitro phenol
✍ V. Krishnakumar; N. Jayamani; R. Mathammal; K. Parasuraman πŸ“‚ Article πŸ“… 2009 πŸ› John Wiley and Sons 🌐 English βš– 185 KB

## Abstract FTIR and FT Raman spectra of 2‐bromo‐4‐chloro phenol (BCP) and 2‐chloro‐4‐nitro phenol (CNP) were recorded in the region 4000–400 and 4000–50 cm^βˆ’1^, respectively. The molecular structure, geometry optimization, and vibrational wavenumbers were investigated. The spectra were interpreted