Theoretical Study of Reaction Between Nitrilimine and 1,4 oxazine 2 Carboxylate by MP2 and DFT Methods

被引：3
|
作者：
El Hadki, H. [1 ,2 ]
Hlimi, F. [3 ]
Salah, M. [1 ,2 ]
Marakchi, K. [1 ,2 ]
Komiha, N. [1 ,2 ]
Kabbaj, O. K. [1 ,2 ]
机构：
[1] Univ Mohammed 5, Fac Sci, CERNE2D, Rabat, Morocco
[2] Univ Mohammed 5, Fac Sci, Lab Spect Mol Modeling Mat Nanomat Water & Enviro, Rabat, Morocco
[3] Univ Mohammed 5, Fac Sci, Lab Plant Chem & Organ & Bioorgan Synth LCPSOB, Rabat, Morocco
来源：
ORIENTAL JOURNAL OF CHEMISTRY | 2018年 / 34卷 / 06期
关键词：
Quantum chemical calculations; Pyrazoline; Nitrilimine; Carboxylate; Global reactivity descriptors;
D O I：
10.13005/ojc/340640
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
The regioselectivity of the reaction between phenyldiazen-1-ium-1-ylidene p-tolyl methanide and ethyl 4-benzoy1-4H-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 Bemy'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.
引用
收藏
页码：2992 / 2997
页数：6
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