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In this work, the effect of light on structural and electronic properties of phenol and some of its derivatives (meta and para-nitrophenol)was studied in the presence of acetone as a solvent using Gaussian09 program and density functional theory(DFT),using B3LYP functional and 6-311G++(2d,p) basis set, because of the high accuracy of this method in relation to the results obtained.
Initially, the optimal structures were determined in the ground and excited states, and the structural and electronic changes of these compounds were studied in the presence of acetone as a solvent.
Asmall change in bond lengths and angles was observed, then the optical properties such as absorption energy, fluorescence and phosphorescence emission, and quantum yield were studied.
The most photoactive compound was para-ntirophenol,then phenol thenmeta-nitrophenol. And IR and UV-Vis spectra of these compounds were found.
Al-Baath University Journal.
2022.
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