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Adsorption Properties of the New Anti-Cancer Drug Alectinib on CNT(6,6-6) Nanotube: Geometry Optimization, Molecular Structure, Spectroscopic (NMR, UV/Vis, Excited State), FMO, MEP and HOMO–LUMO Investigations

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Abstract

In the present work, the non-bonding interaction of the new drug Alectinib and the CNT(6,6-6) nanotube has been studied at the B3LYP/6-31G* level of theory. Results have shown that the electronic properties, chemical shift tensors, and natural charges are sensitive to the adsorption on the CNT(6,6-6) nanotube. Furthermore, we studied the electronic spectra of the Alectinib and the complex CNT(6,6-6)/Alectinib by time dependent DFT (TD-DFT) method for investigation of the maximum wavelength value of the Alectinib before and after the non-bonded interaction with the CNT(6,6-6) nanotube. It was found that the adsorption of the compound Alectinib over the CNT(6,6-6) changed the value λmax as bathochromic shift.

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Acknowledgements

The authors are grateful to Dr. Yue Wu for his scientific and editorial help in this investigation through the AuthorAID program.

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Authors and Affiliations

  1. Young Researchers and Elite Club, Gorgan Branch, Islamic Azad University, Gorgan, Iran

    Masoome Sheikhi

  2. Institute of Physical Organic Chemistry, National Academy of Sciences of Belarus, 13 Surganov Str., 220072, Minsk, Republic of Belarus

    Siyamak Shahab

  3. Institute of Chemistry of New Materials, National Academy of Sciences of Belarus, 36 Skarina Str., 220141, Minsk, Republic of Belarus

    Siyamak Shahab

  4. Belarussian State University, ISEI BSU Minsk, Minsk, Republic of Belarus

    Siyamak Shahab

  5. Department of Chemistry, Faculty of Science, University of Benghazi, Benghazi, Libya

    Radwan Alnajjar

  6. Department of Chemistry, University of Cape Town, Rondebosch, 7701, South Africa

    Radwan Alnajjar

  7. Department of Chemistry, Malekan Branch, Islamic Azad University, Malekan, Iran

    Mahin Ahmadianarog

Authors
  1. Masoome Sheikhi
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  2. Siyamak Shahab
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  4. Mahin Ahmadianarog
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Correspondence to Masoome Sheikhi or Siyamak Shahab.

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Sheikhi, M., Shahab, S., Alnajjar, R. et al. Adsorption Properties of the New Anti-Cancer Drug Alectinib on CNT(6,6-6) Nanotube: Geometry Optimization, Molecular Structure, Spectroscopic (NMR, UV/Vis, Excited State), FMO, MEP and HOMO–LUMO Investigations. J Clust Sci 30, 83–96 (2019). https://doi.org/10.1007/s10876-018-1460-9

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  • DOI: https://doi.org/10.1007/s10876-018-1460-9

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