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Russian Chemical Bulletin

, Volume 63, Issue 4, pp 821–825 | Cite as

Quantum chemical study of the template synthesis of cage-like metallasiloxanes

  • A. I. Yalymov
  • M. S. Dronova
  • O. A. Filippov
  • A. N. Bilyachenko
  • M. M. Levitsky
Full Articles

Abstract

The template synthesis of cage-like metallasiloxanes from oligomeric metallasiloxanes and alkaline metal silanolates was simulated by the DFT/B3PW91/6–31g(d,p) quantum chemical calculation using the Gaussian 09 program. Three possible directions of the reaction were considered. The structural parameters of the formed compounds were compared to the experimental results. The enthalpies of the processes in different solvents were estimated. The possibility of the transition of solvate molecules in the course of the synthesis from the transition metal ion to the alkaline metal ion was shown. The factors governing the formation of six-membered coordination cycles as the main structural units of arising cage-like metallasiloxanes were revealed.

Key words

metallasiloxanes coordinative interactions quantum chemical calculations DFT/B3PW91/6-31g(d,p) method 

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Copyright information

© Springer Science+Business Media New York 2014

Authors and Affiliations

  • A. I. Yalymov
    • 1
  • M. S. Dronova
    • 1
  • O. A. Filippov
    • 1
  • A. N. Bilyachenko
    • 1
  • M. M. Levitsky
    • 1
  1. 1.A. N. Nesmeyanov Institute of Organoelement CompoundsRussian Academy of SciencesMoscowRussian Federation

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