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Please use this identifier to cite or link to this item: http://rudar.ruc.dk/handle/1800/5851

Title: Optical Spectroscopic and theoretical investigations of a series of fluoroquinolones
Authors: Shehzad, Shamraiz
Advisor: Larsen, Jens Spanget
Keywords: Ofloxacin, Ciprofloxacin, Norfloxacin, Enoxacin, theoretical calculations, IE, EA, IR, UV –Visible and emission spectroscopy
Examination Date: 2-Aug- 10
Issue Date: 5-Nov-2010
Abstract: Fluoroquinolones are an essential class of antibacterial, and widely used in clinical application. This thesis concerns the spectroscopic and theoretical investigation of four fluoroquinolones (Ofloxacin, Ciprofloxacin, Norfloxacin and Enoxacin) derivatives. The experiment results were performed with IR spectroscopy, UV- visible spectroscopy and emission spectroscopy. Theoretical calculations were performed with Gaussian03 and HyperChem software Packages. The observed IR spectra were recorded in KBr and corresponding theoretical calculations were performed with Density Functional Theory, using the B3LYP functional and the 6-31G* basis set (B3LYP/6-31G*). The observed UV- Vis spectra were recorded in pure methanol solvent and relevant theoretical calculations were performed with density functional theory (DFT) by using the B3LYP functional and the 6-31G* basis set (B3LYP/6-31G*). The emission spectra of drugs were recorded in pure ethanol solvent. The fluorescence quantum yield of two standard samples (anthracene & 9, 10 - diphenyl anthracene) were calculated by Jobin Yvon Horiba method. The vertical excitation energies, electron affinities and ionization potential were calculated in solvent (water) by B3LYP/6-31+G(d,p)//6-31G(d) scrf(pcm,solv=water) and in vacuum by B3LYP/6-31+G(d,p)//6-31G(d) [(vacuum)] method. The observed IR spectra have given good agreement with corresponding theoretical predictions. The λmax of the drugs located at 300 nm and 296 nm of ofloxacin, at 276 nm and 267 nm of enoxacin, at 283 nm and 280 nm of norfloxacin and at 283 nm and 282 of ciprofloxacin in both the observed spectra and theoretical predictions. The observed spectra show good agreement with theoretical predictions. Ciprofloxacin fluoresces with an emission spectrum is located at λmax = 429 nm. Different emission peaks are observed in other three dugs samples. The calculated fluorescence quantum yield of two standard samples is found similar to the literature values. Theoretical calculations of IE & EA in water are calculated different in vacuum by Gaussian03.
URI: http://hdl.handle.net/1800/5851
Subject: Thesis
Education: Kemi / Chemistry - Master thesis
Appears in Collections:Projektrapporter og specialer / Projectreports and master thesis
Kemi rapporter / Chemistry Projetcs

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