Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/26246
Title: Transformation of linezolid during water treatment with chlorine ─ A kinetic study
Authors: Kulkarni, Raviraj M
Hanagadakar, Manjunath S
Malladi, Ramesh S
Gudaganatti, Mahadev S
Biswal, Himansu S
Nandibewoor, Sharanappa T
Keywords: Antibacterial;Chlorination;DFT-D method;Linezolid;Thermodynamic parameters
Issue Date: Jan-2014
Publisher: NISCAIR-CSIR, India
Abstract: The experimental studies on transformation of emerging contaminant linezolid during water chlorination process have been carried out using UV-Visible spectrometer. The pseudo-first order rate constants of linezolid reaction with free available chlorine (FAC) at 5.0 - 8.8 pH have been determined. The second order rate constants are found to decrease with increase in pH (e.g. apparent second rate constant; k”app=2.88 dm3 mol-1s-1 at pH 5.0 and k”app = 0.076 dm3 mol-1 s-1 at pH 8.8 at 298K). Monochlorinated reaction product has been identified by LC/ESI/MS spectra under the experimental conditions. A mechanism involving electrophilic halogenation is proposed based on the kinetic data and LC/ESI/MS spectra. The effect of temperature on the rate of the reaction has been studied at four different temperatures. It is observed that rate constants increase with the increase in temperature and the thermodynamic activation parameters Ea, ΔH#, ΔS# and ΔG# are evaluated for the reaction and discussed. The product of the reaction between linezolid and FAC retains the antibacterial activity. The geometry optimization of the reactants and the products has been done using dispersion corrected density functional (DFT-D) method. All the DFT calculations are accomplished using the TurboMole-5.10 package.
Page(s): 38-43
URI: http://hdl.handle.net/123456789/26246
ISSN: 0975-0991 (Online); 0971-457X (Print)
Appears in Collections:IJCT Vol.21(1) [January 2014]

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