نوع مقاله : مقاله پژوهشی
چکیده تصویری
موضوعات
عنوان مقاله English
نویسندگان English
The molecular mechanism of the regio- and chemoselectivity of the cycloaddition reaction of nitrone 1 and vinylidene cyclopropane 2 has been investigated using density functional theory method at M06-2X/cc-pVDZ level of theory. All the possible reaction pathways were investigated and the factors affecting the selectivity were systematically studied. The analysis of the calculation results showed that the most favorable reaction paths in terms of kinetics and thermodynamics are the Regio 1 and Regio 4 pathways. It is also expected that the major product resulting from the cycloaddition reaction is a mixture of two isomers 3 and 6. The analysis of the global reactivity indices of the reactants indicates that vinylidene cyclopropane is a nucleophile and nitrone act as an electrophile in this reaction. The results of the electron localization function analysis of some selected points along the intrinsic reaction coordinate shows the most preferred pathway where the reaction proceeds via two-stage one-step mechanism.
کلیدواژهها English
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