The investigation of interaction between Cyclophosphamide and single walled Carbon Nanotubes with DFT and NBO
الموضوعات : Journal of Physical & Theoretical ChemistryZahra Felegari 1 , Majid Monajjemi 2
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الکلمات المفتاحية: Cyclophosphamide, NBO, chemical shift, DFT,
ملخص المقالة :
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 SWCNTswere calculated by the B3LYP density functional model with 6-311G* basis set with Gaussian 09program. The nanotube used in this study, includes 120 C atoms (5, 5) type. The NBO analysisshowed there is a hyperconjugative interaction between Oxygen lone pair electrons ofCyclophosphamide and @* Ar B* orbitals of carbon atom of nanotube. Also chemical shiftisotropy(), chemical shift anisotropy(C@) ), asymmetry parameter(D) of this compounds have beenreported.
