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- Title
Theoretical Study of Reaction Between Nitrilimine and 1,4 oxazine 2 Carboxylate by MP2 and DFT Methods.
- Authors
EL HADKI, H.; HLIMI, F.; SALAH, M.; MARAKCHI, K.; KOMIHA, N.; KABBAJ, O. K.
- Abstract
The regioselectivity of the reaction between phenyldiazen-1-ium-1-ylidene p-tolyl methanide and ethyl 4-benzoyl-4H-benzo[1,4]oxazine-2-carboxylate were studied by means of the DFT/B3LYP method coupled by the 6-31g(d) basis and MP2 in connection with 6-31G(d) and 6-31G+(d,p) basis set. The mechanism of this regioselectif reaction has performed by transition state optimization, evaluation of the potential energy surface, calculation of IRC and reactivity indices. Location and verification of minima and transition structures have been realized by using the Berny's algorithm. The process of formation of the two regioisomers is achieved through concerted and asynchronous mechanism. The results are in good agreement with the experimental data.
- Subjects
CARBOXYLATES; NITRILIMINES; OXAZINES; TRANSITION state theory (Chemistry); POTENTIAL energy
- Publication
Oriental Journal of Chemistry, 2018, Vol 34, Issue 6, p2992
- ISSN
0970-020X
- Publication type
Article
- DOI
10.13005/ojc/340640