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Квантовохімічне дослідження взаємодії диметилкарбонату з полідиметилсилоксаном

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...

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Bibliographic Details
Date:2014
Main Authors: Demianenko, E. M., Grebenyuk, A. G., Lobanov, V. V., Tertykh, V. A., Protsak, I. S., Bolbukh, Yu. M., Kozakevych, R. B.
Format: Article
Language:English
Published: Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine 2014
Subjects:
диметилкарбонат
полідиметилсилоксан
механізм реакції
метод теорії функціоналу густини
кластерне наближення
Online Access:https://www.cpts.com.ua/index.php/cpts/article/view/309
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Journal Title:Chemistry, Physics and Technology of Surface

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Chemistry, Physics and Technology of Surface
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Summary: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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