An Interdisciplinary Journal

2018, Vol.21, No.4, pp.378 - 383

DFT Simulation of Supramolecular Structures Formed by Single-Walled Carbon Nanotubes and Cisplatin as Agent of Cancer Therapy
A. L. Pushkarchuk, T. V.Bezyazychnaya, V. I. Potkin, A. P. Nizovtsev, S. Ya. Kilin, A. G. Soldatov, S. A. Kuten, A. A. Khrutchinsky, L. F. Babichev

Structure and energy calculations of modified models of single walled carbon nanotubes (SWNTs) have been performed using quantum chemical method at DFT/B3LYP/SV/Lanl2DZ level of theory. The nanotube was modified with sets of COOH groups and cisplatin molecules. The groups were added at the end and sidewall of the nanotube. The differences in structure, energetics and reactivity, depending on presence of a solvent of functionalized SWNTs, were observed.

Key words: DFT-modeling, functionalized carbon nanotubes, cisplatin, cancer therapy, reactivity

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