1. JCCT
  2. Всі випуски
  3. Випуск 17, Номер 3, 2023
  4. [3+2] Циклоприєднання n-трет-бутил,α-(4-трифлуорометил)-фенілнітрону з метакролеїном: теоретичне дослідження

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

JCCT.
2023;
Випуск 17, Номер 3
: cc. 518 - 531
https://doi.org/10.23939/chcht17.03.518
Автори:
  1. Khaoula Kouchkar
  2. Youcef Boumedjane
  3. Salah Eddine Hachani
1
Group of Computational and Pharmaceutical Chemistry, LMCE Laboratory, University of Biskra
2
Group of Computational and Pharmaceutical Chemistry, LMCE Laboratory, University of Biskra
3
Applied Chemistry Laboratory, University of Biskra

У цій роботі досліджено регіо- та діастереоселективність [3+2] циклоприєднання (32CA) N трет-бутил,α-(4-трифлуорометил)-фенілнітрону (1) і метакролеїну (2) за допомогою методу DFT на B3LYP/6-31(d) обчислювальному рівні у газовій фазі та в розчиннику дихлорометані. Для виявлення найактивніших центрів у досліджуваних молекулах використовували молекулярний електростатичний потенціал 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.

[3+2] циклоприєднання
N-третбутил
α-(4-трифлуорометил)-феніл
метакролеїн
ДПФ
регіоселективність
стереоселективність
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