Quantum-chemical study of carborane(12) rearrangement mechanisms

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 r...

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Veröffentlicht in:	Tonkie himičeskie tehnologii (Online) 2013-02, Vol.8 (1), p.56-61
Hauptverfasser:	A. Yu. Shkulipa, S. P. Knyazev, E. G. Gordeev, A. D. Kirilin
Format:	Artikel
Sprache:	rus
Schlagworte:	carboranes, deltahedron, thermal isomerization, rearrangements, quantum-chemistry calculations
Online-Zugang:	Volltext
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Beschreibung
Zusammenfassung:	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.
ISSN:	2410-6593 2686-7575