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Synthesis,Structural, and Theoretical Studies of Quinazoline-2,4-dione Derivatives
Authors:Hamdy S El-Sheshtawy  Aboubakr Haredi Abdelmonsef  Sayed Moustafa Abboudy  Ahmed Mohamed Mosallem Younes  Mohamed Mobark Taha  Mamdouh Adly Hassan
Affiliation:1. Chemistry Department, Faculty of Science, Kafrelsheikh University, Kafr ElSheikh, Egypt;2. Chemistry Department, Faculty of Science, South Valley University, Qena, Egypt;3. Pharmaceutical Chemistry Department, Faculty of Pharmacy, Sinai University, Arish, Egypt
Abstract:New quinazolin-2,4-dione derivatives have been synthesized and fully characterized. The new derivatives were synthesized using 3-(2-imino-4-oxo-3H,4H,5H-thiazolidin-3-yl)-1H-quinazolin-2,4-dione by nucleophilic addition mechanism. DFT calculations using B3LYP/6–311++G(d,p) level of the theory were used to investigate the molecular structures and the relative stabilities of the anticipated isomers (E and Z). Both experimental and theoretical calculations confirmed the higher stability of the Z-isomers compared to the E-isomers. The former is stabilized by two intramolecular hydrogen bonds compared to only one in the latter isomer. The frontier orbital calculations (HOMO and LUMO), and the energy gap confirmed the stability of the molecules.
Keywords:3-amino-1H-quinazolin-2  4-dione  arylidines  isomeric forms  quantum chemical calculations
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