Quantum-chemical study of the electronic structure and reactivity of reagents for the synthesis of 2- methyl -2-(α-phenyl amino) propane nitrile

Organic synthesis is a rapidly developing main branch of scientific research in chemistry, the derivatives of which serve as a medicinal, preparative base for medicine, agriculture at the present stage of development and everyday activity of human activity. It should be noted that some non-benzene aromatic compounds with high biological activity are synthesized on the basis of α-aminonitrile derivatives. The solution to the problem of establishing the reactivity of reagents and the synthesis route depending on the electronic structure of α-aminonitrile derivatives is easily amenable to using theoretical methods. This article is devoted to the quantum-chemical study of the synthesis of 2-methyl-2-(α-phenylamino) propanenitrile by the modern DFT method using the Gaussian98 program. For further study of the true reactivity, the reaction route and the scientific substantiation of the mechanism of electrophilic substitution reactions, in our opinion, the theoretical data we obtained, the wise thoughts of mentors and logical conclusions will be very useful.