Organic functionalization of silicane with formaldehyde and propanaldehyde
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- 作者：Diego Morachis-Galindoa ; dmorachi@cicese.edu.mx" class="auth_mail" title="E-mail the corresponding author ; Pamela Rubio-Peredaa ; rubio.pereda@gmail.com" class="auth_mail" title="E-mail the corresponding author ; Noboru Takeuchib ; takeuchi@cnyn.unam.mx" class="auth_mail" title="E-mail the corresponding author
- 关键词：Silicene ; Aldehydes ; Organic functionalization
- 刊名：Applied Surface Science
- 出版年：2017
- 出版时间：15 January 2017
- 年：2017
- 卷：392
- 期：Complete
- 页码：841-848
- 全文大小：1225 K
文摘
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Reactivity of silicane upon radical initiated addition of aldehydes is studied using periodic DFT ab initio calculations.
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Thermodynamics and kinetics predict that the addition reaction of aldehydes on silicane is highly probable to occur.
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Total energy calculations suggest that the radical initiated addition reaction of aldehydes on silicane is even more favorable in comparison with the H-Si(111) surface.
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Aldehydes show enhanced reactivity upon adsorption on silicane in comparison with hydrocarbons.
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The self-propagating character of the reaction has been shown.