Yaroslavl State Technical University
graduate student
Yaroslavl, Russian Federation
Yaroslavl, Yaroslavl, Russian Federation
Yaroslavl, Yaroslavl, Russian Federation
Yaroslavl, Yaroslavl, Russian Federation
employee
Samara, Samara, Russian Federation
Rasschitany energii odnokratno zanyatoy molekulyarnoy orbitali radikala substrata i radikala ftalimidnogo katalizatora kvantovo-himicheskim metodom Hartri-Foka (RM7). Ustanovleno, chto proizvodnye N-gidroksiftalimida, soderzhaschie v svoey strukture elektronodonornye zamestiteli, harakterizuyutsya nizkimi chislennymi znacheniyami ∆Eozmo i obladayut vysokoy kataliticheskoy aktivnost'yu. Primenenie takih soedineniy pozvolyaet suschestvenno intensificirovat' process aerobnogo zhidkofaznogo okisleniya alkilaromaticheskih uglevodorodov s sohraneniem vysokih pokazateley konversii ishodnogo syr'ya i selektivnosti obrazovaniya ego gidroperoksida. Raschetnye dannye horosho soglasuyutsya s eksperimental'no poluchennymi, na osnovanii chego sdelan vyvod o vozmozhnosti primeneniya predlagaemogo metoda dlya ocenki kataliticheskoy aktivnosti ftalimidnyh soedineniy primenitel'no k shirokomu spektru aromaticheskih uglevodorodov.
izopropilbenzol, vtor-butilbenzol, gidroperoksid, N-gidroksiftalimid, ftalimidnye katalizatory, kvantovo-himicheskie raschety
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