Show simple item record Khan, Muhammad Farooq Saleem Wu, Jing Bo, Liu Cheng, Cheng Akbar, Mona Chai, Yidi Memon, Aisha 2018-01-12T18:43:47Z 2018-01-12T18:43:47Z 2018-01-12
dc.identifier doi:10.5061/dryad.3s06p
dc.description A thorough analysis of the photophysical properties involved in electronic transitions in excitation-emission spectra of xylene isomers have been carried out using the TD-DFT (PBEPBE/6-31+G(d,p)) method. For the first time the structural and spectroscopic investigation to distinguish isomers of xylene, a widespread priority pollutant were conducted experimentally and theoretically. The fluorescence properties of xylene isomers (sole and mixture (binary and ternary)) in water were studied. The fluorescence peak intensities of xylenes were linearly correlated to concentration, by order p-xylene>o-xylene>m-xylene at excitation/emission wavelength (ex/em) of 260nm/285nm for o-, m-xylene and ex/em 265nm/290nm for p-xylene at same concentration. The theoretical excitation/emission wavelengths were at ex/em 247nm/267nm, 248nm/269nm and 251nm/307nm for o-, m- and p-xylene respectively. The vertical excitation and emission state energies of p-xylene (ex/em 4.94eV/4.03 eV) were lower and internal conversion energy difference (0.90 eV) was higher than m-xylene (ex/em 5.00eV/4.60eV ) (0.4eV) and o-xylene (ex/em 5.02eV/4.64eV) (0.377eV). The order of theoretical emission and oscillator strength (f) (0.0187>0.0175> 0.0339) p-xylene>o-xylene>m-xylene was observed in agreement with the experimental fluorescence intensities. These findings provide a novel fast method to distinguish isomers based on its photophysical properties.
dc.relation.haspart doi:10.5061/dryad.3s06p/1
dc.subject Fluorescence
dc.subject Excitation-emission
dc.subject TD-DFT
dc.subject Xylene isomers
dc.title Data from: Fluorescence and photophysical properties of xylene isomers in water: with experimental and theoretical approaches
dc.type Article
dc.contributor.correspondingAuthor Khan, Muhammad Farooq Saleem
prism.publicationName Royal Society Open Science
dryad.duplicateItem 239970

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