✦ LIBER ✦

Density functional theory calculations and vibrational spectra of 2-bromo-4-chloro phenol and 2-chloro-4-nitro phenol

✍ Scribed by V. Krishnakumar; N. Jayamani; R. Mathammal; K. Parasuraman

Publisher: John Wiley and Sons
Year: 2009
Tongue: English
Weight: 185 KB
Volume: 40
Category: Article
ISSN: 0377-0486
DOI: 10.1002/jrs.2297

No coin nor oath required. For personal study only.

✦ Synopsis

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^−1^, respectively. The molecular structure, geometry optimization, and vibrational wavenumbers were investigated. The spectra were interpreted with the aid of normal coordinate analysis based on density functional theory (DFT) using the standard B3LYP/6‐31G** method and basis set combination and was scaled using multiple scale factors, which yield good agreement between the observed and calculated wavenumbers. The results of the calculations are applied to simulate the infrared and Raman spectra of the title compounds, which showed excellent agreement with the observed spectra. Copyright © 2009 John Wiley & Sons, Ltd.

📜 SIMILAR VOLUMES

Density functional theory calculations a

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

✍ V. Krishnakumar; R. Mathammal 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 275 KB

## 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 v

Analysis of structure and vibrational sp

Analysis of structure and vibrational spectra of 2,5-dihydroxybenzoicacid based on density functional theory calculations

✍ V. Krishnakumar; N. Surumbarkuzhali 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 205 KB 👁 1 views

Analysis of vibrational spectra of 2-flu

Analysis of vibrational spectra of 2-fluoro-6-nitrotoluene based on density functional theory calculations

✍ V. Krishnakumar; S. Dheivamalar 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 192 KB 👁 1 views

## Abstract The conformational behavior and structural stability of 2‐fluoro‐6‐nitrotoluene (FNT) were investigated by utilizing density functional theory (DFT) with the standard B3LYP/6‐311 + G\*\* method and basis set combinations. The vibrational wavenumbers of FNT were computed at DFT levels an

Fourier-transform infrared and Raman spe

Fourier-transform infrared and Raman spectra, vibrational assignment and density functional theory calculations of 1,4,5-triazanaphthalene

✍ V. Krishnakumar; R. Ramasamy 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 166 KB 👁 1 views

Conformations and rotational barriers of

Conformations and rotational barriers of 2,2′-bithiazole and 4,4′-dimethyl-2,2′-bithiazole semiemperical, ab initio, and density functional theory calculations

✍ Adel A. Mohamed 📂 Article 📅 2000 🏛 John Wiley and Sons 🌐 English ⚖ 312 KB 👁 1 views

Vibrational and Thermodynamic Properties

Vibrational and Thermodynamic Properties of 2,2′,4,4′,6,6′-Hexanitroazobenzene and Its Derivatives: A Density Functional Theory Study

✍ Yan Liu; Xuedong Gong; Guixiang Wang; Lianjun Wang; Heming Xiao 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 187 KB