پديدآورندگان :
Farmanzadeh Davood Department of physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran , Hemmati Saravi Marzieh Marzieh.hemmati@Yahoo.com Department of physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran; , Abdollahi Tahereh Department of physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran
كليدواژه :
Theoretical Study , Faujasite Nanozeolite , Carmustine , Interaction
چكيده فارسي :
In this study, we report the results of density functional theory (DFT) calculations of Carmustine anticancer drug adsorption on the most stable structure of Faujasite (FAU) nanozeolite, in five adsorption modes. The geometries of all structures were optimized at B97D level of theory using 6-31+G* Basis set. Regarding the binding energy, Gibbs free energy, entahalpy and molecular orbital theory the best interaction occurs when the drug is in the pore of the surface the odsorption of which is more than physical adsorption(chemical adsorption).
