Quantum Chemical Calculations of Amine-Catalyzed Polymerization of Silanol

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.

作者: Hongyu Gu Wenbin Xu Jinlin Zhang Zhenyi Qi Tao Zhang Lixin Song

作者单位: Key Laboratory of Inorganic Coating Materials CAS,Shanghai Institute of Ceramics,Chinese Academy of Aerospace System Engineering Shanghai,shanghai 201108,China

会议类型: 国际会议

会议名称: The 1st International Symposium on Application of Materials Science and Energy Materials (SAMSE 2017)

会议地点: 上海

会议语种:英文

页码: 1-6

在线出版日期: 2017-12-28（万方平台首次上网日期，不代表论文的发表时间）