chemicallytechFine Chemical TechnologiesТонкие химические технологии2410-65932686-7575MIREA – Russian Technological University (RTU MIREA).chemicallytech-653Research ArticleTHEORETICAL BASIS OF CHEMICAL TECHNOLOGYТЕОРЕТИЧЕСКИЕ ОСНОВЫ ХИМИЧЕСКОЙ ТЕХНОЛОГИИQuantum-chemical study of carborane(12) rearrangement mechanismsКвантовохимическое исследование механизмов перегруппировок карборанов(12)ШкулипаА. Ю.ShkulipaA. Yu.

кафедра Химии и технологии элементоорганических соединений им. К.А. Андрианова, аспирант

antoninashkulipa@gmail.comКнязевС. П.KnyazevS. P.

кафедра Химии и технологии элементоорганических соединений им. К.А. Андрианова, доцент

noemail@neicon.ruГордеевЕ. Г.GordeevE. G.

кафедра Химии и технологии элементоорганических соединений им. К.А. Андрианова, доцент

noemail@neicon.ruКирилинА. Д.KirilinA. D.

кафедра Химии и технологии элементоорганических соединений им. К.А. Андрианова, заведующий кафедрой

noemail@neicon.ruМИТХТ им. М.В. Ломоносова, 119571, Москва, пр-т Вернадского, д. 86РоссияM.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571Russian Federation201328022013815661Copyright © Shkulipa A.Y., Knyazev S.P., Gordeev E.G., Kirilin A.D., 20132013Шкулипа А.Ю., Князев С.П., Гордеев Е.Г., Кирилин А.Д.Shkulipa A.Y., Knyazev S.P., Gordeev E.G., Kirilin A.D.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://www.finechem-mirea.ru/jour/article/view/653

The search and analysis of the ground state, intermediate and transition states of carborane(12) thermal isomerization was performed by means of quantum-chemistry methods using B3LYP/6-311+G(d,p) and M062X/6-311+G(d,p) functionals. The framework rearrangement mechanisms such as the triangular face rotation, the pentagonal pyramid rotation, as well as mechanisms via cubeoctahedral and anticubeoctahedral transition states were studied.

Методами квантовой химии в приближениях B 3 LYP /6-311+ G (d,p) и M 062 X /6-311+ G ( d , p ) проведен поиск и анализ основных, промежуточных и переходных состояний реакции термической изомеризации карборанов(12). Исследованы механизмы перегруппировок каркаса, включающие поворот треугольной грани, вращение пентагональных пирамид, а также механизмы, включающие кубооктаэдрическое и антикубооктаэдрическое переходные состояния.

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The authors declare that there are no conflicts of interest present.