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Analysis of vibratinal spectra of 8-hydroxyquinoline and its 5,7-dichloro, 5,7-dibromo, 5,7-diiodo and 5,7-dinitro derivatives based on density functional theory calculations

✍ Scribed by Bahgat, Khaled ;Ragheb, Abdel

Book ID: 111487943
Publisher: Walter de Gruyter GmbH
Year: 2007
Tongue: English
Weight: 352 KB
Volume: 5
Category: Article
ISSN: 2391-5420
DOI: 10.2478/s11532-006-0061-x

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✦ Synopsis

The geometry, frequency and intensity of the vibrational bands of 8-hydroxyquinoline and its 5,7-dichloro, 5,7-dibromo, 5,7-diiodo and 5,7-dinitro derivatives were obtained by the density functional theory (DFT) calculations with Becke3-Lee-Parr (B3LYP) functional and 6-31G* basis set. The effects of chloride, bromide, iodide and nitro substituent on the vibrational frequencies of 8-hydroxyquinoline have been investigated. The assignments have been proposed with aid of the results of normal coordinate analysis. The observed and calculated spectra are found to be in good agreement.

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