one of the applications of nanotechnology is use of carbon nanotubes for the targeted delivery of drug molecules. to demonstrate the physical and chemical properties of biomolecules and identify new material of drug properties, the interaction of carbon nanotubes (cnts) with biomolecules is a subject of many investigations. cnts is a synthetic compound with extraordinary mechanical, thermal, electrical, optical, and chemical properties widely applied for technological purposes. in this study we have tried to investigate thermodynamic parameters and nbo, nmr and ir studies of anticancer drug ‘‘cumarine’’ combined to swcnt, by hartree fock (hf) calculations. in this work, the major point has been embedded that results of calculations shows that coumarine - swcnt is a suitable compound for drug delivery in different media.