Application of the C20-Functionalized as Disinfection of water: investigate the stability and characteristics by the computational method

One of the most important steps in the water treatment disinfection process. Some nanomaterials, including fullerenes due to antimicrobial properties in these processes can be used as disinfectants and disinfection byproducts produced during traditional processes to reduce disinfection.Fullerene research in biological systems has been hindered by the compound's relative insolubility in water. The main objective of the functionalization of fullerenes, their solubility in water and combined with biological molecules. In this study we examined the C20-functionalized by groups that increases its solubility in water, and effect of the functional groups on aromaticity and Gibbs Free Energy C20-functionalized reactions.The purpose of this research is to study Investigate the stability C20-functionalized, by two parameters Aromaticity and Gibbs Free Energy. C20-functionalized by groups such as period 2 elements, and aromaticity its relationship with the ΔG of reaction of these groups functional on C20.

کلیدواژه ها:

Disinfection of water ، Water treatment ، C20-Functionalized ، Gibs Free Energy ، NICS