پديدآورندگان :
Farmanzadeh Davood d.farmanzad@umz.ac.ir Department of physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran; , Hemmati Saravi Marzieh Marzieh.hemmati@Yahoo.com Department ofphysical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran; , Abdollahi Tahereh Department of physical Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran
كليدواژه :
Faujasite , Lomustine , Interaction , Adsorption
چكيده فارسي :
In this study, we report the results of density functional theory (DFT) calculations of Lomustine drug was studied with Nano Zeolite Faujasite. The geometries of all structures were optimized at B97-D level of theory using 6-31+G* basis set. Results showed that adsorption is located in the range of chemical adsorption (-113 kJ/mol).
