الفهرس 
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Abstract
The present work presents a detailed and thorough
investigation of the electronic structure, spectra and biological
activity of some α-and γ-Pyrone derivatives. Full geometry
optimizations were performed at the Density Functional Theory
(DFT) level of theory. The B3LYP method has been adopted
using 6-311G** basis set. The effect of substituent’s of different
electron-donating (accepting) strengths on the geometry and the
electronic structural features of α-and γ-Pyrone derivatives was
examined. The nucleophalic substitutions in the α- and γ-Pyrone
were studied using proton detachment energy calculations (PDE)
at the level of B3LYP/6-311G**. The electronic absorption spectra in the UV region were
measured using polar (methanol) and non-polar (dioxane)
solvents. Comparison between the experimentally observed and
theoretically computed spectra Time Dependant - Density
Functional Theory (TD-DFT) in addition to a quantitative
assignment of all transitions observed, were given. The α -and γ-
Pyrone compounds were tested as antimicrobial agents against
Gram-positive and Gram-negative bacteria and as antifungal
agents. The α -and γ-Pyrone derivatives showed antimicrobial
activity against the Gram-positive bacteria and the Gram-negative
bacteria and antifungal except compounds 10 and 8.
Keywords: α-and γ-Pyrone derivative, UV spectra, DFT
calculations, proton detachment energy (PDE) and biological
activity.