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...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | Russian |
| Published: |
MIREA - Russian Technological University
2013-02-01
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| Series: | Тонкие химические технологии |
| Subjects: | |
| Online Access: | https://www.finechem-mirea.ru/jour/article/view/653 |