All submissions of the EM system will be redirected to Online Manuscript Submission System. Authors are requested to submit articles directly to Online Manuscript Submission System of respective journal.


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

Author(s): Wael A.Zordok

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 calculated at optimized geometry. For all substituents the p-substituent of benzoyl azide forms are largely favored. There is no large difference in dipole moment between two conformers c oxatriazole and aroyl azide. The reaction is spontaneous and the rate of reaction in case of CH3 group is lower than others, with higher energy barrier ÄE= 2.71Kcal/mol, while the rate of reaction is faster than others in case of CN group, with lower energy barrier 2.4Kcal/mol. The reaction of cyclic-open conversion of 5-phenyl-1,2,3,4-oxatriazole to corresponding aroyl azide is exothermic reaction.

Share this       

Recommended Conferences

izmir escort izmir escort bursa escort antalya escort izmir escort porno porno izle türk porno eskişehir escort bartın escort burdur escort havalandırma izmir escort bursa escort porno indir izle escort izmir