Тонкие химические технологии (Oct 2013)

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

  • M. S. Dronova,
  • A. N. Bilyachenko,
  • A. D. Kirilin,
  • E. S. Shubina,
  • М. М. Levitsky

Journal volume & issue
Vol. 8, no. 5
pp. 49 – 54

Abstract

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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.

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