Quantum Chemical Study on Interaction of Dimethyl Carbonate with Polydimethylsiloxane

  • E. M. Demianenko Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • A. G. Grebenyuk Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • V. V. Lobanov Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • V. A. Tertykh Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • I. S. Protsak Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • Yu. M. Bolbukh Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
  • R. B. Kozakevych Chuiko Institute of Surface Chemistry of National Academy of Sciences of Ukraine
DOI: https://doi.org/10.15407/hftp05.04.473
Keywords: dimethyl carbonate, polydimethylsiloxane, reaction mechanism, density functional theory method, cluster approach

Abstract

Possible mechanisms of interaction of dimethyl carbonate with polydimethylsiloxane have been examined by density functional theory method with exchange-correlation functional B3LYP and basis set 6-31G(d,p). A carbon atom attack of the carbonyl group of dimethyl carbonate molecule at the oxygen atom of the siloxane bridge of polydimethylsiloxane with simultanious ester oxygen atom attack of dimethyl carbonate at the silicon atom of organosilicon polymer have been found to be the most probable.

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How to Cite
DEMIANENKO, E. M.; GREBENYUK, A. G.; LOBANOV, V. V.; TERTYKH, V. A.; PROTSAK, I. S.; BOLBUKH, Y. M.; KOZAKEVYCH, R. B. Quantum Chemical Study on Interaction of Dimethyl Carbonate with Polydimethylsiloxane. Chemistry, Physics and Technology of Surface, v. 5, n. 4, p. 473-479, 11.
Issue
Vol. 5 No. 4 (2014): Chemistry, Physics and Technology of Surface / Himia, Fizika ta Tehnologia Poverhni
Section
Articles
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