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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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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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