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

• Authors: Khaled Bahgat , Abdel Ragheb
• Languages of publication: EN

Abstracts

EN

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. [...]

Keywords

EN

DFT calculations; vibrational spectra; 8-hydroxyquinoline; 5,7-dichloro; 5,7-dibromo; 5,7-diiodo; 5,7-dinitro-hydroxyquinoline

• Publisher: De Gruyter Open
• Journal: Open Chemistry
• Year: 2007
• Volume: 5
• Issue: 1
• Pages: 201-220

Dates

published

1 - 3 - 2007

online

1 - 3 - 2007

Contributors

author

Khaled Bahgat

• Chemistry Department, Faculty of Petroleum and Mining Engineering, Suez Canal University, Suez, Egypt

author

Abdel Ragheb

• Chemistry Department, Faculty of Petroleum and Mining Engineering, Suez Canal University, Suez, Egypt

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Identifiers

DOI

10.2478/s11532-006-0061-x