Theoretical investigation of the effect of substituent on the cyclicopen tautomerism in 5-phenyl-1,2,3,4-oxatriazole: Molecular orbital treatment, DFT calculation

Faculty Science Year: 2012
Type of Publication: ZU Hosted Pages:
Authors:
Wael Abdullah Metwally Zordq
Journal: Physical Chemistry An Indian Journal Physical Chemistry An Indian Journal Volume:
Keywords : Theoretical investigation , , effect , substituent , , cyclicopen tautomerism , 5-phenyl-1,2,3,4-oxatriazole:    
Abstract:
The effect of substituents R= H, Cl, OH, CH3, NO2 and CN in 5-phenyl-1,2,3,4-oxatriazole, on the oxatriazole ↔ azide tautomerism, was investigated at B3LYP/6-311G** level of (DFT) method. The structural and energetic parameters were calcula
    
     
 
       

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