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[3+2] Циклоприєднання n-трет-бутил,α-(4-трифлуорометил)-фенілнітрону з метакролеїном: теоретичне дослідження

Khaoula Kouchkar1, Youcef Boumedjane1, Salah Eddine Hachani2
Affiliation: 
1Group of Computational and Pharmaceutical Chemistry, LMCE Laboratory, University of Biskra, BP 145 Biskra, 07000, Algeria 2 University of Biskra, Laboratory of Applied Chemistry LCA, 07000, Biskra, Algeria salaho_hachani@yahoo.fr
DOI: 
https://doi.org/10.23939/chcht17.03.518
AttachmentSize
PDF icon full_text.pdf1.64 MB
Abstract: 
У цій роботі досліджено регіо- та діасте¬реоселективність [3+2] циклоприєднання (32CA) N трет-бутил,α-(4-трифлуорометил)-фенілнітрону (1) і метакролеїну (2) за допомогою методу DFT на B3LYP/6-31(d) обчислю¬вальному рівні у газовій фазі та в розчиннику дихло¬рометані. Для виявлення найактивніших центрів у досліджуваних моле¬кулах використовували молекулярний електростатичний по¬тен¬ціал MESP. Було розраховано глобальні і локальні показники реакційної здатності та термодинамічні параметри з метою пояснення регіоселективності та стереоселективності для обраної N-трет реакції. Досліджено можливу хемоселективну орто/мета регіоселективність та стерео- (ендо/екзо) ізомерні канали. Наші теоретичні результати дають важливе пояснення можливих шляхів, пов’язаних з досліджуваною реакцією 32CA.
References: 

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