论文部分内容阅读
Double metal cyanide catalytic systems (DMC)based on zinc hexacyanocobaltate (Ⅲ)have been applied in the industrial process of alcohol alkoxylation[1],successfully replacing the traditional alkaline catalysts. However,very little is known about the structure of the active sites and the mechanism of the alkoxylation mediated by DMC systems[2]. In this work,we propose a number of possible structures for the active sites based on our experimental results as well as earlier theoretical findings[2]. Employing our candidates for the active sites together with certain empirical ideas related to the reaction of alkoxylation[3,4],we attempt to elucidate the mechanism of the process and to identify the factors affecting the activity of DMC systems by means of DFT calculations.