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Information Journal Paper

Title

THE INVESTIGATION OF INTERACTION BETWEEN CYCLOPHOSPHAMIDE AND SINGLE WALLED CARBON NANOTUBES WITH DFT AND NBO

Pages

  247-253

Abstract

 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 s* οr  p* orbitals of carbon atom of nanotube. Also CHEMICAL SHIFT isotropy (s), CHEMICAL SHIFT anisotropy (D s) ), asymmetry parameter( h) of this compounds have been reported.

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    • Cite

    APA: Copy

    FELEGARI, ZAHRA, & MONAJJEMI, MAJID. (2014). THE INVESTIGATION OF INTERACTION BETWEEN CYCLOPHOSPHAMIDE AND SINGLE WALLED CARBON NANOTUBES WITH DFT AND NBO. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 10(4), 247-253. SID. https://sid.ir/paper/207744/en

    Vancouver: Copy

    FELEGARI ZAHRA, MONAJJEMI MAJID. THE INVESTIGATION OF INTERACTION BETWEEN CYCLOPHOSPHAMIDE AND SINGLE WALLED CARBON NANOTUBES WITH DFT AND NBO. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2014;10(4):247-253. Available from: https://sid.ir/paper/207744/en

    IEEE: Copy

    ZAHRA FELEGARI, and MAJID MONAJJEMI, “THE INVESTIGATION OF INTERACTION BETWEEN CYCLOPHOSPHAMIDE AND SINGLE WALLED CARBON NANOTUBES WITH DFT AND NBO,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 10, no. 4, pp. 247–253, 2014, [Online]. Available: https://sid.ir/paper/207744/en

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