Theoretical study on the interactions between cellulose and different methyltriethoxysilane hydrolysis products

Silylation is an effective means of cellulose modification. However, the condensation reaction process between hydrolysis products silane coupling agent and cellulose, as well structure coating, which both have a strong influence on wettability, are still controversial. In this paper, reactions different methyltriethoxysilane with were simulated via density functional theory method. The activity centers in ethanol solution analyzed front-line orbital Fukui function. silylation surface investigated transition state theory. results show that although initial product has lowest grafting energy barrier, considering whole surface, two hydroxyl groups more favorable for growth organosilicon so it desirable to control where dominant. addition, inclined multilayer coating mechanism.