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Russian Chemical Bulletin

, Volume 61, Issue 12, pp 2212–2217 | Cite as

Solvent effects on tamoxifen molecule interacting with a single-walled carbon nanotube: a theoretical NMR study

  • F. Mollaamin
  • K. Shahani pour
  • K. Shahani pour
  • A. R. Ilkhani
  • Z. Sheckari
  • M. Monajjemi
Full Articles
  • 113 Downloads

Abstract

Quantum chemical calculations of the electronic structure of tamoxifen molecule interacting with an open end of a single-walled carbon nanotube (SWCNT) were carried out and the effects of solvents (water, methanol, DMSO, acetone) on the 1H, 13C, 15N, and 17O NMR parameters were studied by the GIAO-HF/STO-3G, GIAO-HF/3-21G, and GIAO/B1LYP/3-21G methods using the GAUSSIAN-98 program. The largest σiso value was obtained for acetone, whereas the smallest one for water. The opposite trend was obtained for the shielding asymmetry η. According to calculations, atoms at interaction site bear negative charges. The O(43) and N(38) atoms produce negative charge because they have high electron affinities. The dipole moment of tamoxifen molecule in different solvents increases with increasing the dielectric constant of the solvent. The largest dipole moment value was obtained for water by the B1LYP/3-21G method.

Key words

single-walled carbon nanotubes tamoxifen drug delivery solvent effect NMR spectra Hartree-Fock method density functional theory SCRF model 

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Copyright information

© Springer Science+Business Media New York 2012

Authors and Affiliations

  • F. Mollaamin
    • 1
  • K. Shahani pour
    • 1
  • K. Shahani pour
    • 2
  • A. R. Ilkhani
    • 3
  • Z. Sheckari
    • 4
  • M. Monajjemi
    • 5
  1. 1.Department of Chemistry, Qom BranchIslamic Azad UniversityQomIran
  2. 2.Department of Biochemistry, Falavarjan BranchIslamic Azad UniversityFalavarjanIran
  3. 3.Department of Chemistry, Yazd BranchIslamic Azad UniversityYazdIran
  4. 4.Department of Chemistry, Gachsaran BranchIslamic Azad UniversityGashsaranIran
  5. 5.Department of Chemistry, Science and Research BranchIslamic Azad UniversityTehranIran

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