AB INITIO CALCULATION OF CAGE-LIKE SILOXANES AND METALLOSILOXANE STRUCTURE FORMATION
Several ab initio (DFT-B3PW91/6-31g(d,p)) calculations of cage-like siloxanes (MeSiO1.5)n (n = 4-12) have been made. It was shown that cubane-like structure (MeSiO1.5)8 is the most stable one. Refined mechanism of polymeric metallasiloxanes cleavage by the silanolates has been suggested. It has been...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | Russian |
| Published: |
MIREA - Russian Technological University
2013-10-01
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| Series: | Тонкие химические технологии |
| Subjects: | |
| Online Access: | https://www.finechem-mirea.ru/jour/article/view/528 |