文献类型：期刊文献

英文题名：Semi-empirical studies on hydrolysis process of TEOS

作者：Gu, YH; Gu, HC; Xu, H; Han, ZW

机构：[1]Shanghai Jiao Tong Univ, Engn Ctr Nano Sci & Technol, Shanghai 200030, Peoples R China;[2]E China Univ Sci & Technol, Dept Mat Sci & Engn, Shanghai 200037, Peoples R China

年份：2003

卷号：19

期号：12

起止页码：1301

外文期刊名：CHINESE JOURNAL OF INORGANIC CHEMISTRY

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000187026200006)】；

语种：英文

外文关键词：TEOS; hydrolysis; mechanism; semi-empirical; sol-gel

摘要：Semi-empirical calculations have been performed to investigate the geometries structure and hydrolysis mechanism of tetraethoxysilane(TEOS). Applying MNDO calculations, the potential curve along the reaction coordinate in the hydrolysis of TEOS was provided. Catalysis effects on the hydrolysis process have been widely studied. The calculated results suggested that coordination number of Si atom can change from 4 to 6 during alkaline hydrolysis process of TEOS. And this process is an exothermic process. Under acid condition, protoned H2O can proton OR group of TEOS, then nucleophilic reagent nucleophilic displace the protoned OR group (S(N)2). With F-, the coordination number, of Si atom can change from 4 to 6, then H2O can nucleophilic attacked the 6-coordination structure caused by F-. These conclusions are very helpful to the experimental studies.