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Theoretical Investigation of the Hydrolytic Mechanism of α-Functionalized Alkoxysilanes as Effective Crosslinkers and the Difficulty of Deep Vulcanization in RTV Silicone Rubber

Key Laboratory of Special Functional Aggregated Materials, Ministry of Education, School of Chemistry and Chemical Engineering, Shandong University, Jinan 250100, China
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Materials 2018, 11(9), 1526; https://doi.org/10.3390/ma11091526
Received: 21 July 2018 / Revised: 22 August 2018 / Accepted: 22 August 2018 / Published: 24 August 2018
(This article belongs to the Section Structure Analysis and Characterization)
The reactions between α-, γ-ethylenediaminemethyl trimethyl-ketoxime silane (α-, γ-EAMOS) and H2O were investigated on the geometries of stationary points, the reaction pathway (IRC), thermodynamic and kinetic analysis by density functional theory (DFT) at the B3LYP/6-311G (d, p) level. Interestingly, the results showed that the hydrolysis activity of α-EAMOS is higher than that of γ-EAMOS, due to the influence of an amino substituent in position α-C on silicon. α-EAMOS can be used as a superior crosslinker for room temperature vulcanized (RTV) silicone rubber to achieve rapid crosslinking without a toxic catalyst. Besides, compared with the reaction between α-EAMOS and H2O, the reactivity between α-EAMOS and hydroxy siloxane (HO–Si(CH3)2–OSiH3) was discussed. Particularly, it revealed that the deep vulcanization of RTV silicone rubber is difficult. View Full-Text
Keywords: α-, γ-ethylenediaminemethyl trimethyl-ketoxime silane; hydrolytic activity; ab initio calculation; density functional theory; RTV silicone rubber α-, γ-ethylenediaminemethyl trimethyl-ketoxime silane; hydrolytic activity; ab initio calculation; density functional theory; RTV silicone rubber
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Xu, H.; Gao, Y.; Liu, Z.; Bei, Y. Theoretical Investigation of the Hydrolytic Mechanism of α-Functionalized Alkoxysilanes as Effective Crosslinkers and the Difficulty of Deep Vulcanization in RTV Silicone Rubber. Materials 2018, 11, 1526.

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