The investigation of interaction between Cyclophosphamide and single walled Carbon Nanotubes with DFT and NBO

The molecular structure of Cyclophosphamide (N, N-bis(2-chloroethyl)-1,3,2-oxazaphosphinan-2- amine 2-oxide is the anti cancer drug and used to treat cancer and immune diseases) and SWCNTs were calculated by the B3LYP density functional model with 6-311G* basis set with Gaussian 09 program. The nanotube used in this study, includes 120 C atoms (5, 5) type. The NBO analysis showed there is a hyperconjugative interaction between Oxygen lone – pair electrons of Cyclophosphamide and @* Ar B* orbitals of carbon atom of nanotube. Also chemical shift isotropy(), chemical shift anisotropy(C@) ), asymmetry parameter(D) of this compounds have been reported.