Quantum Chemical Calculations of Amine-Catalyzed Polymerization of Silanol

2017 International Symposium on Application of Materials Science and Energy Materials

材料科学;能源学

Gu, Hongyu^1 ; Xu, Wenbin^2 ; Zhang, Jinlin^1 ; Qi, Zhenyi^1 ; Zhang, Tao^1 ; Song, Lixin^1

Key Laboratory of Inorganic Coating Materials CAS, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai

200050, China^1

Aerospace System Engineering Shanghai, Shanghai

201108, China^2

关键词: Activation barriers;    Catalyzed polymerization;    Density functional theory methods;    Hydrogen transfer;    Lower energy barriers;    Organosilicon materials;    Quantum chemical calculations;    Synthetic process;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/322/2/022063/pdf
DOI  :  10.1088/1757-899X/322/2/022063

学科分类：材料科学（综合）

来源: IOP

【 摘 要 】

Because of the technical importance of organosilicon materials, insight into the related synthetic processes is significantly essential. In this paper, the amine-catalyzed polymerization of silanol has been investigated by the density functional theory (DFT) method. Our data have shown that amines can catalytically promote the hydrogen transfer process by substantially reducing the energy barrier. The activation barrier via hydrogen transfer with catalysis is 38.32 kJ/mol, much lower than that of catalysis-free process (120.88 kJ/mol). The lower energy barrier is in agreement with the much more intense polymerization of silanols with amine catalysts. Based on the above results, amines and other catalysts capable of assisting hydrogen transfer are expected to be used as catalysts for silanol polymerization.