Spectral and Quantum-Chemical Study of the 1,3-Dipolar Cycloaddition Reaction of Phenyl Azide and Chalcone | ||
| Iraqi National Journal Of Chemistry | ||
| Article 1, Volume 0, Issue 48, September 2014, Pages 457-465 | ||
| Authors | ||
| Thanna Shriteh; Sultan Abu-Orabi; Adnan kodlaa; Rushdi Madwir; ; Mohammed M. Al-Ne; Adnan Atfah | ||
| Abstract | ||
| Abstract A study of 1,3-dipolar cycloaddition reaction of phenyl azide and chalcone was carried out theoretical and experimental in ethanol by DFT/B3LYP (3-21G) method, without and with CuCl as catalyst. The isolated and purified products were characterized by spectral methods, by IR, 1H-NMR, 13C-NMR, Cosy and Dept-135. Theoretical study of the reaction was achieved using Gaussian03 program based on a density function method, DFT/B3LYP (3-21G) . The structural, electronic and spectral properties were calculated for the more probable product. The experimental and theoretical results were consistent, the title was found to be nonspontaneons under standard conditions (T=298,15 K , P= 1 atm), but it toke place in ethanol under reflux in the presence of CuCl, the reaction was completely regioselective and the expected product was formed in high yield 75%, formula C21H17N3O and m.p 164-165C0. | ||
| Keywords | ||
| Dipolar Cycloaddition; Phenyl Azide; Chalcone; Activation Energy; DFT | ||
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