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AB INITIO CALCULATION OF CAGE-LIKE SILOXANES AND METALLOSILOXANE STRUCTURE FORMATION

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Abstract

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 shown that isomerisation of Cu-containing siloxanes (rearrangement of sandwich-like form into globule-like form) is mostly governed by the coordination properties of solvates.

About the Authors

M. S. Dronova
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation


A. N. Bilyachenko
A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Moscow, 119991
Russian Federation


A. D. Kirilin
M.V. Lomonosov Moscow State University of Fine Chemical Technologies, 86, Vernadskogo pr., Moscow 119571
Russian Federation


E. S. Shubina
A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Moscow, 119991
Russian Federation


М. М. Levitsky
A.N. Nesmeyanov Institute of Organoelement Compounds of Russian Academy of Sciences, Moscow, 119991
Russian Federation


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For citation:


Dronova M.S., Bilyachenko A.N., Kirilin A.D., Shubina E.S., Levitsky М.М. AB INITIO CALCULATION OF CAGE-LIKE SILOXANES AND METALLOSILOXANE STRUCTURE FORMATION. Fine Chemical Technologies. 2013;8(5):49-54. (In Russ.)

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